GENERAL INFO

Title: 000284401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12OS
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: -936.895904756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2955 3.1034 -2.3626 4.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2526 -79.6663 -95.9196 -12.8600 12.1037 1.1956

JOB |

Energies

Energy Value Units
SCF Done: -936.895891565 Eh
Zero-point correction 0.203238 Eh
Thermal correction to Energy 0.216498 Eh
Thermal correction to Enthalpy 0.217442 Eh
Thermal correction to Gibbs Free Energy 0.161701 Eh
Sum of electronic and zero-point Energies -936.692654 Eh
Sum of electronic and thermal Energies -936.679394 Eh
Sum of electronic and thermal Enthalpies -936.678450 Eh
Sum of electronic and thermal Free Energies -936.734191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2194 -3.2007 2.2711 4.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7751 -81.0953 -95.2606 12.1587 -11.0656 1.7689

Report data Creative Commons License
This HTML file Creative Commons License