GENERAL INFO
Title:
000058579
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35282
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 N 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:
-1012.81012557
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5296
-2.5278
0.4307
2.9858
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.5802
-98.9997
-108.3171
11.3110
-8.0325
0.6598
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1012.81010662
Eh
Zero-point correction
0.283245
Eh
Thermal correction to Energy
0.300001
Eh
Thermal correction to Enthalpy
0.300945
Eh
Thermal correction to Gibbs Free Energy
0.236431
Eh
Sum of electronic and zero-point Energies
-1012.526862
Eh
Sum of electronic and thermal Energies
-1012.510106
Eh
Sum of electronic and thermal Enthalpies
-1012.509161
Eh
Sum of electronic and thermal Free Energies
-1012.573676
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.1695
26.6584
43.7112
54.0361
88.2056
106.5778
116.7873
141.7705
182.1079
203.0743
223.6751
236.5903
252.6934
267.5161
325.0451
336.5969
347.1258
410.0631
469.2967
474.5393
477.9393
551.8519
564.4114
572.3299
659.2260
681.1516
688.8227
728.9495
748.8920
756.2688
770.9806
828.8748
882.6445
887.0069
890.9146
896.3218
921.0147
939.2545
956.8755
960.1574
979.1030
993.1056
1018.2085
1031.4403
1042.5414
1064.6606
1078.7550
1109.3114
1114.3990
1136.5086
1158.4438
1165.4194
1174.5743
1208.5987
1209.3891
1240.4060
1253.3833
1272.4731
1276.2005
1308.3882
1313.4781
1323.4476
1374.3741
1378.2339
1397.1957
1424.0955
1435.7395
1441.2459
1455.5173
1466.7539
1467.9375
1468.6322
1479.3549
1487.2964
1500.9571
1572.1764
1594.5179
1597.2700
2967.0476
2973.6194
2976.4376
2999.3271
3001.6329
3039.8062
3041.9034
3066.2993
3067.1802
3073.0607
3075.5113
3081.2416
3120.6839
3135.6252
3136.6220
3148.9152
3166.0545
3559.4412
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1895
2.6397
-0.7278
2.9854
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.9179
-101.6238
-108.3731
-9.3675
9.4313
0.9254
Report data
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