GENERAL INFO

Title: 000179402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -937.957570925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9526 0.6315 0.0002 1.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8360 -87.4642 -101.6745 1.2061 -0.0011 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -937.957571095 Eh
Zero-point correction 0.212738 Eh
Thermal correction to Energy 0.225547 Eh
Thermal correction to Enthalpy 0.226491 Eh
Thermal correction to Gibbs Free Energy 0.173873 Eh
Sum of electronic and zero-point Energies -937.744833 Eh
Sum of electronic and thermal Energies -937.732024 Eh
Sum of electronic and thermal Enthalpies -937.731080 Eh
Sum of electronic and thermal Free Energies -937.783698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9497 0.6360 -0.0001 1.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9628 -87.2432 -101.6745 -1.0344 -0.0007 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License