GENERAL INFO
Title:
000117639
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89407
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 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:
-1122.74278926
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2953
1.7502
-4.8165
8.1174
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.9111
-90.7083
-109.8395
-7.6683
-11.2073
2.2013
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1122.74284593
Eh
Zero-point correction
0.252999
Eh
Thermal correction to Energy
0.271181
Eh
Thermal correction to Enthalpy
0.272126
Eh
Thermal correction to Gibbs Free Energy
0.206980
Eh
Sum of electronic and zero-point Energies
-1122.489847
Eh
Sum of electronic and thermal Energies
-1122.471665
Eh
Sum of electronic and thermal Enthalpies
-1122.470720
Eh
Sum of electronic and thermal Free Energies
-1122.535865
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.2623
42.9146
69.3043
86.5014
101.4879
115.7319
141.9889
161.9045
185.5314
193.8800
206.5113
218.6961
239.0653
263.7695
289.5983
299.2641
318.2704
326.2171
341.3319
367.6745
383.2711
398.2968
411.6628
441.4052
464.5813
508.1459
532.3776
540.1891
560.4560
604.4926
697.2787
710.3583
742.7980
760.7183
788.7335
812.0529
838.8110
877.0829
885.0263
890.9679
918.7378
964.3485
979.2094
1012.2164
1023.7178
1031.9959
1055.1980
1056.4109
1057.1313
1088.1608
1126.3926
1188.3727
1211.7200
1220.3798
1247.8077
1298.8642
1325.2946
1346.6635
1367.1404
1375.5025
1395.5397
1406.0130
1409.1726
1438.8903
1440.8632
1459.9401
1471.1550
1476.3878
1482.9403
1495.2138
1505.6410
1558.6548
1637.3110
1647.5378
2944.2083
2980.8232
2989.5985
2993.6096
3033.1836
3056.5496
3060.1768
3064.7781
3087.9430
3114.4706
3120.8435
3145.5502
3296.7366
3325.9011
3568.0925
3708.1785
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.2009
1.9169
4.8754
8.1176
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.3889
-89.6381
-110.5555
7.9496
-10.3162
-2.0584
Report data
This HTML file