GENERAL INFO
Title:
000081451
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/49957
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 10 N 2 O 3 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:
-1004.97669787
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.7825
-0.7345
-2.9383
6.5276
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.5725
-75.1318
-89.6549
-4.7749
-11.7456
-3.1188
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1004.97667028
Eh
Zero-point correction
0.169245
Eh
Thermal correction to Energy
0.183623
Eh
Thermal correction to Enthalpy
0.184567
Eh
Thermal correction to Gibbs Free Energy
0.127611
Eh
Sum of electronic and zero-point Energies
-1004.807425
Eh
Sum of electronic and thermal Energies
-1004.793047
Eh
Sum of electronic and thermal Enthalpies
-1004.792103
Eh
Sum of electronic and thermal Free Energies
-1004.849059
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.8893
65.1990
92.2302
115.3129
119.3495
167.1504
199.1596
222.5354
238.1492
240.1595
263.2571
302.0022
306.3681
365.7212
369.3555
402.1712
421.2277
445.8423
477.7635
497.7101
502.9456
543.7503
600.3993
608.0635
730.4034
743.6635
792.9641
798.3980
805.8623
869.0782
871.5378
905.5629
917.8404
988.6932
1026.7218
1066.4987
1081.0721
1117.6422
1133.6834
1160.8840
1207.9758
1272.5263
1295.5452
1418.3162
1436.8300
1442.9378
1468.2440
1475.1395
1512.9982
1533.8710
1581.5045
1608.2283
1636.0101
2967.5063
3058.2126
3129.2985
3149.5798
3160.4328
3179.7752
3357.6309
3525.0920
3564.3709
3711.8715
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.8704
0.1639
2.8498
6.5276
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.9529
-74.4165
-90.3662
3.1711
13.0117
-0.6270
Report data
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