GENERAL INFO

Title: 000097303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 O 2 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: -855.098400084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9259 1.0529 0.0011 6.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0372 -69.4763 -71.0646 -2.2672 -0.0060 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -855.098416591 Eh
Zero-point correction 0.096891 Eh
Thermal correction to Energy 0.105499 Eh
Thermal correction to Enthalpy 0.106443 Eh
Thermal correction to Gibbs Free Energy 0.062742 Eh
Sum of electronic and zero-point Energies -855.001526 Eh
Sum of electronic and thermal Energies -854.992918 Eh
Sum of electronic and thermal Enthalpies -854.991974 Eh
Sum of electronic and thermal Free Energies -855.035675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8243 -1.5175 -0.0011 6.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0525 -70.3851 -71.0643 3.2593 0.0049 -0.0026

Report data Creative Commons License
This HTML file Creative Commons License