GENERAL INFO

Title: 000287475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28S
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: -1175.83188246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3703 -1.1587 -0.2935 1.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9944 -122.3098 -141.8886 -0.2127 -2.0814 -3.0922

JOB |

Energies

Energy Value Units
SCF Done: -1175.83191491 Eh
Zero-point correction 0.424863 Eh
Thermal correction to Energy 0.447471 Eh
Thermal correction to Enthalpy 0.448415 Eh
Thermal correction to Gibbs Free Energy 0.368764 Eh
Sum of electronic and zero-point Energies -1175.407052 Eh
Sum of electronic and thermal Energies -1175.384444 Eh
Sum of electronic and thermal Enthalpies -1175.383500 Eh
Sum of electronic and thermal Free Energies -1175.463151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3332 -1.2057 0.2716 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7307 -122.8755 -141.7903 0.9068 -1.9866 3.5445

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