GENERAL INFO

Title: 000244536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O2S2
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: -1407.70203594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7767 0.0000 0.0002 0.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1767 -124.7148 -107.9083 0.0016 -0.0016 -0.5349

JOB |

Energies

Energy Value Units
SCF Done: -1407.70203940 Eh
Zero-point correction 0.167642 Eh
Thermal correction to Energy 0.180934 Eh
Thermal correction to Enthalpy 0.181878 Eh
Thermal correction to Gibbs Free Energy 0.126901 Eh
Sum of electronic and zero-point Energies -1407.534398 Eh
Sum of electronic and thermal Energies -1407.521106 Eh
Sum of electronic and thermal Enthalpies -1407.520161 Eh
Sum of electronic and thermal Free Energies -1407.575138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7767 0.0000 0.0002 0.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8443 -124.6987 -107.9243 0.0001 0.0004 0.7448

Report data Creative Commons License
This HTML file Creative Commons License