GENERAL INFO

Title: 000136056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 S 2
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: -1333.53638886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5198 -97.7392 -114.4218 0.0243 0.0001 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1333.53637715 Eh
Zero-point correction 0.171937 Eh
Thermal correction to Energy 0.183785 Eh
Thermal correction to Enthalpy 0.184729 Eh
Thermal correction to Gibbs Free Energy 0.133722 Eh
Sum of electronic and zero-point Energies -1333.364440 Eh
Sum of electronic and thermal Energies -1333.352593 Eh
Sum of electronic and thermal Enthalpies -1333.351648 Eh
Sum of electronic and thermal Free Energies -1333.402656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5350 -97.7251 -114.4214 0.4314 0.0001 0.0010

Report data Creative Commons License
This HTML file Creative Commons License