GENERAL INFO

Title: 000163000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 8 S 3
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: -2257.23134086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7354 -3.3443 5.9166 7.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0298 -159.6725 -165.8594 3.9416 -11.9905 -18.0144

JOB |

Energies

Energy Value Units
SCF Done: -2257.23131871 Eh
Zero-point correction 0.203772 Eh
Thermal correction to Energy 0.228278 Eh
Thermal correction to Enthalpy 0.229222 Eh
Thermal correction to Gibbs Free Energy 0.146175 Eh
Sum of electronic and zero-point Energies -2257.027547 Eh
Sum of electronic and thermal Energies -2257.003041 Eh
Sum of electronic and thermal Enthalpies -2257.002097 Eh
Sum of electronic and thermal Free Energies -2257.085144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6767 3.1552 -6.0362 7.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8009 -159.8889 -163.9559 -3.6995 11.7833 -19.2692

Report data Creative Commons License
This HTML file Creative Commons License