GENERAL INFO

Title: 000121467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -1030.02133946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0660 -3.0210 0.1066 3.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1733 -86.8561 -100.8295 -13.5560 -1.6253 -4.2365

JOB |

Energies

Energy Value Units
SCF Done: -1030.02134393 Eh
Zero-point correction 0.291177 Eh
Thermal correction to Energy 0.309368 Eh
Thermal correction to Enthalpy 0.310312 Eh
Thermal correction to Gibbs Free Energy 0.243206 Eh
Sum of electronic and zero-point Energies -1029.730167 Eh
Sum of electronic and thermal Energies -1029.711976 Eh
Sum of electronic and thermal Enthalpies -1029.711032 Eh
Sum of electronic and thermal Free Energies -1029.778138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1658 -0.2086 0.4545 3.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4851 -99.8685 -104.0349 -7.4561 -2.0066 -3.8937

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