GENERAL INFO

Title: 000280944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4O8S
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: -1306.00167851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5051 -0.8038 -0.4571 1.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5789 -92.6453 -109.4869 11.6471 10.3699 -2.1554

JOB |

Energies

Energy Value Units
SCF Done: -1306.00167912 Eh
Zero-point correction 0.118156 Eh
Thermal correction to Energy 0.134607 Eh
Thermal correction to Enthalpy 0.135551 Eh
Thermal correction to Gibbs Free Energy 0.071983 Eh
Sum of electronic and zero-point Energies -1305.883524 Eh
Sum of electronic and thermal Energies -1305.867072 Eh
Sum of electronic and thermal Enthalpies -1305.866128 Eh
Sum of electronic and thermal Free Energies -1305.929696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4412 0.8621 -0.4147 1.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7701 -91.4324 -108.3960 12.4067 -10.1757 2.3214

Report data Creative Commons License
This HTML file Creative Commons License