GENERAL INFO

Title: 000144736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 S 2
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: -1258.60766406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5109 0.1686 -2.0391 3.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6744 -83.4377 -101.2704 1.9401 -7.7889 0.9791

JOB |

Energies

Energy Value Units
SCF Done: -1258.60765265 Eh
Zero-point correction 0.183137 Eh
Thermal correction to Energy 0.194505 Eh
Thermal correction to Enthalpy 0.195449 Eh
Thermal correction to Gibbs Free Energy 0.145365 Eh
Sum of electronic and zero-point Energies -1258.424516 Eh
Sum of electronic and thermal Energies -1258.413148 Eh
Sum of electronic and thermal Enthalpies -1258.412204 Eh
Sum of electronic and thermal Free Energies -1258.462288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6191 0.0887 1.9032 3.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0058 -83.3089 -100.1116 -1.1678 -6.7108 -1.0015

Report data Creative Commons License
This HTML file Creative Commons License