GENERAL INFO

Title: 000291368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14OS2
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: -1450.30503433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7781 3.9825 -1.1166 4.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1420 -119.4742 -122.8263 5.8964 -13.0807 1.3239

JOB |

Energies

Energy Value Units
SCF Done: -1450.30504539 Eh
Zero-point correction 0.244262 Eh
Thermal correction to Energy 0.262072 Eh
Thermal correction to Enthalpy 0.263016 Eh
Thermal correction to Gibbs Free Energy 0.196273 Eh
Sum of electronic and zero-point Energies -1450.060783 Eh
Sum of electronic and thermal Energies -1450.042973 Eh
Sum of electronic and thermal Enthalpies -1450.042029 Eh
Sum of electronic and thermal Free Energies -1450.108773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0257 -3.9130 1.1605 4.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2768 -123.5226 -122.2132 12.5866 4.6598 -2.4923

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