GENERAL INFO
Title:
000113964
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87335
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 13 N 3 O 2 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:
-948.430487246
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4148
-1.0290
1.6338
3.0918
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.4997
-81.8948
-74.2876
11.7287
6.5901
3.0551
JOB
|
Energies
Energy
Value
Units
SCF Done:
-948.430522135
Eh
Zero-point correction
0.200023
Eh
Thermal correction to Energy
0.214479
Eh
Thermal correction to Enthalpy
0.215423
Eh
Thermal correction to Gibbs Free Energy
0.157583
Eh
Sum of electronic and zero-point Energies
-948.230499
Eh
Sum of electronic and thermal Energies
-948.216043
Eh
Sum of electronic and thermal Enthalpies
-948.215099
Eh
Sum of electronic and thermal Free Energies
-948.272939
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.3385
42.2113
53.9010
75.9808
93.5890
132.3197
166.2879
198.6809
237.9183
266.1550
288.6535
335.6767
352.4292
374.5049
393.1602
417.5448
449.0222
463.7282
483.8628
518.6799
550.4632
559.4524
586.3697
619.4000
646.4787
722.0759
745.5445
769.2056
868.2010
905.5487
959.6736
981.8952
1000.5305
1022.1234
1044.7864
1111.4580
1116.3626
1135.6295
1174.4259
1217.1205
1234.3621
1274.5270
1285.0356
1301.0843
1323.4045
1340.5233
1349.1341
1363.0409
1429.0429
1451.5512
1457.3202
1457.4651
1590.0876
1613.5577
1636.9568
1644.2919
2978.8989
2983.1208
2992.9304
3007.4484
3037.1979
3049.5035
3058.7034
3094.8444
3389.2291
3504.7807
3527.2098
3639.4411
3675.0221
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5869
-0.0931
1.6907
3.0918
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.4304
-74.0154
-77.7539
15.3381
0.7412
-3.7728
Report data
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