GENERAL INFO

Title: 000200431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1047.29776914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7781 -4.1827 0.1273 4.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4632 -94.6125 -114.3030 -6.0513 -0.8387 0.2717

JOB |

Energies

Energy Value Units
SCF Done: -1047.29776863 Eh
Zero-point correction 0.222980 Eh
Thermal correction to Energy 0.237328 Eh
Thermal correction to Enthalpy 0.238272 Eh
Thermal correction to Gibbs Free Energy 0.180203 Eh
Sum of electronic and zero-point Energies -1047.074788 Eh
Sum of electronic and thermal Energies -1047.060440 Eh
Sum of electronic and thermal Enthalpies -1047.059496 Eh
Sum of electronic and thermal Free Energies -1047.117566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8122 4.1701 0.0066 4.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9074 -94.4755 -114.3150 4.2733 0.0295 -0.0038

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