GENERAL INFO
Title:
000064545
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39963
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 25 N 3 O 1 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:
-1222.98859137
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8336
3.7106
-4.2258
6.2973
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.0720
-133.0952
-126.3953
11.6384
-14.3559
1.0478
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1222.98852176
Eh
Zero-point correction
0.386786
Eh
Thermal correction to Energy
0.406600
Eh
Thermal correction to Enthalpy
0.407544
Eh
Thermal correction to Gibbs Free Energy
0.335434
Eh
Sum of electronic and zero-point Energies
-1222.601736
Eh
Sum of electronic and thermal Energies
-1222.581922
Eh
Sum of electronic and thermal Enthalpies
-1222.580977
Eh
Sum of electronic and thermal Free Energies
-1222.653088
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.1658
21.9706
28.2136
33.0308
49.5689
67.1715
75.1466
119.9993
195.3597
203.3436
222.6561
247.7450
299.0751
303.0570
332.6916
341.0654
347.1867
374.7465
390.3900
393.9586
400.9469
415.9399
420.4153
421.3336
430.9160
445.4419
475.9276
524.7669
559.3810
569.2205
588.2316
605.2747
631.6810
640.2424
645.4722
696.2749
731.8774
739.6152
768.6404
789.5275
801.0631
816.2291
867.2301
868.3658
871.8879
881.3427
890.0581
924.6280
944.8127
953.6380
970.2286
972.9215
981.4065
983.6999
989.6442
1034.1596
1044.3672
1047.5270
1048.3271
1050.7055
1088.2136
1095.7777
1101.7295
1107.0546
1108.2276
1112.2121
1123.2883
1146.7216
1179.6087
1190.9110
1196.5797
1236.5289
1244.1162
1260.5709
1278.7030
1280.4618
1284.6918
1290.6041
1300.4384
1301.8481
1303.0228
1310.8906
1314.0650
1317.6434
1324.5116
1343.2600
1344.4287
1354.8052
1355.4868
1360.7065
1362.4235
1400.7789
1442.6052
1446.6185
1448.8326
1451.2882
1460.7533
1462.1122
1464.2810
1481.6108
1489.2316
1605.8546
1613.7906
1642.9367
2946.4265
2950.9877
2959.0307
2960.9426
2961.1984
2967.9255
2971.3577
2989.1828
2991.6261
3003.4724
3005.1646
3011.0069
3014.8445
3018.2851
3020.0711
3025.6779
3036.9592
3040.5746
3044.4872
3082.5157
3123.3024
3368.5619
3526.6555
3553.5311
3674.5790
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1464
-4.5919
-2.9437
6.2969
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.8109
-134.8107
-127.5706
12.5003
8.1647
-0.7306
Report data
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