GENERAL INFO

Title: 000264379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12OS2
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: -1487.13475734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3701 1.1447 -3.3266 3.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6521 -111.3099 -124.5783 -9.9078 -3.5296 -1.6517

JOB |

Energies

Energy Value Units
SCF Done: -1487.13471256 Eh
Zero-point correction 0.228649 Eh
Thermal correction to Energy 0.245208 Eh
Thermal correction to Enthalpy 0.246152 Eh
Thermal correction to Gibbs Free Energy 0.181055 Eh
Sum of electronic and zero-point Energies -1486.906064 Eh
Sum of electronic and thermal Energies -1486.889504 Eh
Sum of electronic and thermal Enthalpies -1486.888560 Eh
Sum of electronic and thermal Free Energies -1486.953658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4454 1.9030 2.9482 3.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3307 -112.1675 -125.4939 9.3756 -4.2444 -0.7676

Report data Creative Commons License
This HTML file Creative Commons License