GENERAL INFO
Title:
000113367
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87640
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 5 N 3 O 6 S 1
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:
-1396.10459907
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.0875
-10.7188
0.4429
14.7257
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.8409
-146.8068
-127.5231
-3.1510
-0.8136
0.6145
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1396.10454031
Eh
Zero-point correction
0.145929
Eh
Thermal correction to Energy
0.163801
Eh
Thermal correction to Enthalpy
0.164746
Eh
Thermal correction to Gibbs Free Energy
0.098039
Eh
Sum of electronic and zero-point Energies
-1395.958611
Eh
Sum of electronic and thermal Energies
-1395.940739
Eh
Sum of electronic and thermal Enthalpies
-1395.939795
Eh
Sum of electronic and thermal Free Energies
-1396.006502
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.4413
43.6724
57.0581
65.0172
87.2310
98.3464
116.3001
145.9428
172.0543
180.5527
197.6922
223.3481
230.6416
274.0880
317.6264
336.2108
346.6459
349.9255
406.6261
418.3333
434.9880
457.1486
470.4128
484.4415
503.8069
521.7885
529.3792
574.6101
616.4639
641.6954
682.7561
687.8405
698.3417
708.2654
733.0466
798.3278
819.4102
824.1101
868.4634
880.2699
913.8782
921.3809
963.7632
968.8432
997.6953
1069.4578
1109.1642
1143.1929
1159.5959
1201.0107
1211.1197
1271.3820
1289.7593
1326.3981
1373.6476
1390.9023
1401.1156
1434.5523
1456.6343
1515.3388
1549.8881
1575.4268
1612.7586
2054.6659
3075.5244
3141.4155
3143.8083
3187.4626
3579.3501
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.8513
-11.7557
-0.5523
14.7257
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.5183
-140.9321
-127.4997
-2.1860
-1.0434
-0.3030
Report data
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