GENERAL INFO

Title: 000108522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -972.768050903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1483 -1.9377 -0.2466 7.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.6735 -72.4862 -99.0601 0.4507 -1.2125 1.6870

JOB |

Energies

Energy Value Units
SCF Done: -972.768049212 Eh
Zero-point correction 0.247422 Eh
Thermal correction to Energy 0.262069 Eh
Thermal correction to Enthalpy 0.263013 Eh
Thermal correction to Gibbs Free Energy 0.203824 Eh
Sum of electronic and zero-point Energies -972.520627 Eh
Sum of electronic and thermal Energies -972.505981 Eh
Sum of electronic and thermal Enthalpies -972.505036 Eh
Sum of electronic and thermal Free Energies -972.564225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4331 2.7417 0.4497 6.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0650 -72.0254 -98.8095 -1.3586 -2.4742 -2.4827

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