GENERAL INFO

Title: 000177717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 7 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1321.68501981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 -0.1149 0.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2213 -87.1829 -87.8294 0.0540 0.0005 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1321.68501979 Eh
Zero-point correction 0.020914 Eh
Thermal correction to Energy 0.030521 Eh
Thermal correction to Enthalpy 0.031465 Eh
Thermal correction to Gibbs Free Energy -0.015030 Eh
Sum of electronic and zero-point Energies -1321.664105 Eh
Sum of electronic and thermal Energies -1321.654499 Eh
Sum of electronic and thermal Enthalpies -1321.653554 Eh
Sum of electronic and thermal Free Energies -1321.700050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1329 -0.0003 0.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2213 -87.8299 -87.1828 0.0000 -0.0005 0.0008

Report data Creative Commons License
This HTML file Creative Commons License