GENERAL INFO

Title: 000099451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1822.56801908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0036 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2877 -86.2643 -94.2768 -0.0011 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1822.56801908 Eh
Zero-point correction 0.079316 Eh
Thermal correction to Energy 0.089726 Eh
Thermal correction to Enthalpy 0.090670 Eh
Thermal correction to Gibbs Free Energy 0.040292 Eh
Sum of electronic and zero-point Energies -1822.488703 Eh
Sum of electronic and thermal Energies -1822.478293 Eh
Sum of electronic and thermal Enthalpies -1822.477349 Eh
Sum of electronic and thermal Free Energies -1822.527727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0036 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2877 -86.2643 -94.2768 -0.0002 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License