GENERAL INFO

Title: 000298143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12SiS4
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: -2497.26173500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0013 0.0084 0.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1647 -144.0777 -144.0790 -0.1672 0.0112 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -2497.26162626 Eh
Zero-point correction 0.225006 Eh
Thermal correction to Energy 0.245846 Eh
Thermal correction to Enthalpy 0.246790 Eh
Thermal correction to Gibbs Free Energy 0.170059 Eh
Sum of electronic and zero-point Energies -2497.036621 Eh
Sum of electronic and thermal Energies -2497.015780 Eh
Sum of electronic and thermal Enthalpies -2497.014836 Eh
Sum of electronic and thermal Free Energies -2497.091568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0039 0.0076 0.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1699 -144.0764 -144.0842 -0.0142 0.1168 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License