GENERAL INFO

Title: 000236967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2S
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: -972.353150348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3365 -0.3899 0.1057 1.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3205 -93.2163 -96.7810 6.1896 3.1761 4.1129

JOB |

Energies

Energy Value Units
SCF Done: -972.353149032 Eh
Zero-point correction 0.232277 Eh
Thermal correction to Energy 0.246671 Eh
Thermal correction to Enthalpy 0.247615 Eh
Thermal correction to Gibbs Free Energy 0.189387 Eh
Sum of electronic and zero-point Energies -972.120872 Eh
Sum of electronic and thermal Energies -972.106478 Eh
Sum of electronic and thermal Enthalpies -972.105534 Eh
Sum of electronic and thermal Free Energies -972.163762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3520 -0.2827 0.2070 1.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8642 -90.8082 -99.3202 6.7084 1.1049 1.3482

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