GENERAL INFO

Title: 000136049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -1500.73629121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.0238 0.0004 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5146 -78.0727 -90.9088 -0.0001 0.0010 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1500.73629121 Eh
Zero-point correction 0.092540 Eh
Thermal correction to Energy 0.101440 Eh
Thermal correction to Enthalpy 0.102384 Eh
Thermal correction to Gibbs Free Energy 0.057815 Eh
Sum of electronic and zero-point Energies -1500.643751 Eh
Sum of electronic and thermal Energies -1500.634851 Eh
Sum of electronic and thermal Enthalpies -1500.633907 Eh
Sum of electronic and thermal Free Energies -1500.678476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0238 -0.0003 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5146 -76.7544 -90.9088 0.0000 0.0052 0.0004

Report data Creative Commons License
This HTML file Creative Commons License