DOI: 10.14469/hpc/6415 Metadata

Created: 2019-12-04 15:13

Last modified: 2022-08-22 17:37

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	7MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	182MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	11KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/6268	Calculations for Pyrimidine nucleoside syntheses by late-stage base heterocyclization reactions.

Subject Keywords

Keyword	Value
Gibbs_Energy	-2619.037277
inchi	InChI=1S/C21H19F2N2O9.2C4H8O.C3H6O.Na/c1-11(26)32-10-15-16(33-12(2)27)21(22,23)19(34-15)25-9-14(18(29)30)17(28)24(20(25)31)8-13-6-4-3-5-7-13;2*1-2-4-5-3-1;1-3(2)4;/h3-7,9,15-16,19H,8,10H2,1-2H3;2*1-4H2;1-2H3;/q;;;-1;+1/t15-,16-,19-;;;;/m1..../s1
inchi	InChI=1S/C32H41F2N2O12.Na/c1-15(2)48-55-26(18-8-6-5-7-9-18)36-25(39)20(27(40)47-49-19-12-23(53-55)42-14-19)13-35(30(36)41)29-31(33,34)32(46-17(4)38)24(45-29)28(43-16(3)37)52-50-21-10-11-22(44-21)51-54-32;/h5-9,13,19,21-24,26,28-29H,10-12,14H2,1-4H3;/q-1;+1/t19-,21+,22-,23+,24-,26+,28-,29-,32+;/m1./s1
inchi	InChI=1S/C21H19F2N2O9.2C4H8O.C3H6O.Na/c1-11(26)32-10-15-16(33-12(2)27)21(22,23)19(34-15)25-9-14(18(29)30)17(28)24(20(25)31)8-13-6-4-3-5-7-13;2*1-2-4-5-3-1;1-3(2)4;/h3-7,9,15-16,19H,8,10H2,1-2H3;2*1-4H2;1-2H3;/q;;;-1;+1/t15-,16-,19-;;;;/m1..../s1
inchikey	CTNVQDREPVZSIF-FJSLBUDISA-N
inchikey	VKPRVMGDFFYTIO-JNAMFTKYSA-N

Edit