GENERAL INFO
Title:
000113981
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87329
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 17 N 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:
-838.566248043
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9988
0.9096
-2.1460
3.0705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.0470
-77.8407
-76.4961
3.9729
-7.3026
1.7675
JOB
|
Energies
Energy
Value
Units
SCF Done:
-838.566260323
Eh
Zero-point correction
0.239720
Eh
Thermal correction to Energy
0.254668
Eh
Thermal correction to Enthalpy
0.255612
Eh
Thermal correction to Gibbs Free Energy
0.196589
Eh
Sum of electronic and zero-point Energies
-838.326540
Eh
Sum of electronic and thermal Energies
-838.311592
Eh
Sum of electronic and thermal Enthalpies
-838.310648
Eh
Sum of electronic and thermal Free Energies
-838.369671
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.6056
32.4993
38.7365
73.0273
87.6512
138.7633
191.5066
230.6422
245.7231
253.8133
258.0037
269.6347
329.0181
334.8774
356.5025
384.4324
402.3057
436.5108
441.7246
461.1610
492.2641
558.1062
587.4335
647.9682
689.2185
723.2950
750.6944
759.1991
889.1348
906.0713
922.1830
938.1120
985.7891
1007.1140
1015.1753
1038.3144
1049.6656
1065.2185
1103.1016
1164.6038
1210.3503
1233.2894
1243.7280
1274.2778
1283.0092
1302.1765
1349.1896
1365.2066
1371.3330
1392.2268
1414.1769
1448.4807
1455.0149
1462.4300
1465.5195
1475.9370
1479.2689
1486.3238
1496.3189
1613.1812
1641.0184
2925.0768
2966.2277
2971.6634
2981.4628
3027.7759
3047.9248
3060.7178
3066.0885
3068.7960
3075.2326
3087.1412
3093.2713
3117.6522
3369.2157
3415.4481
3527.2199
3675.7463
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9811
1.7722
1.5379
3.0709
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.6595
-74.4665
-79.1580
6.2578
5.4323
-0.5926
Report data
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