GENERAL INFO

Title: 000077608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 12 O 2 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: -1866.80063231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5977 -160.6333 -182.2597 -13.7135 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1866.80060075 Eh
Zero-point correction 0.282571 Eh
Thermal correction to Energy 0.303500 Eh
Thermal correction to Enthalpy 0.304444 Eh
Thermal correction to Gibbs Free Energy 0.232630 Eh
Sum of electronic and zero-point Energies -1866.518029 Eh
Sum of electronic and thermal Energies -1866.497101 Eh
Sum of electronic and thermal Enthalpies -1866.496157 Eh
Sum of electronic and thermal Free Energies -1866.567971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2816 -160.9509 -182.2593 13.1795 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License