GENERAL INFO

Title: 000297514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16SiS2
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: -1855.93906922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4994 -0.6433 -0.4494 0.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6628 -146.9965 -142.5994 1.1692 -3.0537 -1.2337

JOB |

Energies

Energy Value Units
SCF Done: -1855.93899355 Eh
Zero-point correction 0.291585 Eh
Thermal correction to Energy 0.312879 Eh
Thermal correction to Enthalpy 0.313823 Eh
Thermal correction to Gibbs Free Energy 0.237194 Eh
Sum of electronic and zero-point Energies -1855.647409 Eh
Sum of electronic and thermal Energies -1855.626115 Eh
Sum of electronic and thermal Enthalpies -1855.625171 Eh
Sum of electronic and thermal Free Energies -1855.701800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5918 0.5887 -0.4115 0.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7125 -146.9591 -142.1653 1.0113 2.9668 0.7934

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