GENERAL INFO

Title: 000143141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -628.628075830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1714 0.0001 0.0000 0.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9316 -42.9794 -51.9665 0.0003 0.0013 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -628.628075831 Eh
Zero-point correction 0.075776 Eh
Thermal correction to Energy 0.081765 Eh
Thermal correction to Enthalpy 0.082710 Eh
Thermal correction to Gibbs Free Energy 0.045137 Eh
Sum of electronic and zero-point Energies -628.552300 Eh
Sum of electronic and thermal Energies -628.546310 Eh
Sum of electronic and thermal Enthalpies -628.545366 Eh
Sum of electronic and thermal Free Energies -628.582939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1714 0.0001 0.0000 0.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0939 -42.9794 -51.9665 -0.0002 0.0013 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License