GENERAL INFO

Title: 000216840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14S2
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: -1565.48923969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1433 -129.4952 -150.9070 5.9577 0.0004 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1565.48924212 Eh
Zero-point correction 0.273270 Eh
Thermal correction to Energy 0.290954 Eh
Thermal correction to Enthalpy 0.291898 Eh
Thermal correction to Gibbs Free Energy 0.228196 Eh
Sum of electronic and zero-point Energies -1565.215972 Eh
Sum of electronic and thermal Energies -1565.198288 Eh
Sum of electronic and thermal Enthalpies -1565.197344 Eh
Sum of electronic and thermal Free Energies -1565.261046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7599 -128.8782 -150.9067 6.4432 0.0007 0.0007

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