GENERAL INFO
Title:
000109720
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85042
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 9 N 1 O 6 S 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1572.96468530
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0124
5.5506
2.4812
6.7853
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.3251
-99.2603
-113.3414
6.3744
-2.4081
-9.4218
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1572.96466746
Eh
Zero-point correction
0.162609
Eh
Thermal correction to Energy
0.180842
Eh
Thermal correction to Enthalpy
0.181787
Eh
Thermal correction to Gibbs Free Energy
0.116148
Eh
Sum of electronic and zero-point Energies
-1572.802058
Eh
Sum of electronic and thermal Energies
-1572.783825
Eh
Sum of electronic and thermal Enthalpies
-1572.782881
Eh
Sum of electronic and thermal Free Energies
-1572.848520
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.1268
37.9953
79.8010
89.7718
92.6869
138.7800
160.9851
173.4961
176.6308
190.1772
203.2266
225.3565
228.1371
245.7705
266.9522
281.5531
306.7257
320.1558
329.2449
337.6517
354.2894
378.7884
412.7748
436.3607
459.7827
499.0067
513.3461
533.9183
550.1150
562.6309
593.1028
670.2303
739.1288
776.4811
797.3532
821.8301
827.3365
859.1147
920.6706
921.3596
950.2760
967.4817
993.2688
1047.6237
1049.2365
1051.1720
1054.4680
1097.1471
1200.0473
1244.2590
1320.0471
1392.1268
1404.6511
1409.7118
1472.7774
1478.9143
1503.8124
1563.3377
1606.6434
1652.8023
2964.2771
3035.7845
3101.4417
3147.3529
3153.0930
3377.8249
3475.1376
3478.6130
3648.1408
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7497
5.5206
2.8291
6.7854
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.6099
-96.6429
-114.8560
6.2362
-1.7593
-8.7043
Report data
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