GENERAL INFO

Title: 000136017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 8 S 4
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: -2281.73631629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9138 -151.6540 -164.9112 -0.0001 0.0007 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2281.73631628 Eh
Zero-point correction 0.199718 Eh
Thermal correction to Energy 0.216734 Eh
Thermal correction to Enthalpy 0.217678 Eh
Thermal correction to Gibbs Free Energy 0.154448 Eh
Sum of electronic and zero-point Energies -2281.536598 Eh
Sum of electronic and thermal Energies -2281.519582 Eh
Sum of electronic and thermal Enthalpies -2281.518638 Eh
Sum of electronic and thermal Free Energies -2281.581869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9138 -151.6540 -164.9112 -0.0001 0.0007 0.0002

Report data Creative Commons License
This HTML file Creative Commons License