GENERAL INFO

Title: 000117659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 4 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: -1404.58951629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -0.0016 -0.0001 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7946 -109.6602 -97.6551 -10.0730 6.4915 1.7889

JOB |

Energies

Energy Value Units
SCF Done: -1404.58954958 Eh
Zero-point correction 0.122821 Eh
Thermal correction to Energy 0.136283 Eh
Thermal correction to Enthalpy 0.137227 Eh
Thermal correction to Gibbs Free Energy 0.081691 Eh
Sum of electronic and zero-point Energies -1404.466728 Eh
Sum of electronic and thermal Energies -1404.453267 Eh
Sum of electronic and thermal Enthalpies -1404.452323 Eh
Sum of electronic and thermal Free Energies -1404.507858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0020 0.0002 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4684 -112.6309 -98.0093 1.3536 0.0618 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License