GENERAL INFO

Title: 000055148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 1 S 1
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: -1321.07654796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2422 -1.2110 2.8079 3.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5115 -125.0844 -145.8900 -3.7377 -0.7524 1.3452

JOB |

Energies

Energy Value Units
SCF Done: -1321.07648262 Eh
Zero-point correction 0.329010 Eh
Thermal correction to Energy 0.349725 Eh
Thermal correction to Enthalpy 0.350669 Eh
Thermal correction to Gibbs Free Energy 0.279257 Eh
Sum of electronic and zero-point Energies -1320.747472 Eh
Sum of electronic and thermal Energies -1320.726757 Eh
Sum of electronic and thermal Enthalpies -1320.725813 Eh
Sum of electronic and thermal Free Energies -1320.797225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6097 0.6239 -2.8128 3.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5076 -127.8560 -145.5850 5.9615 0.7142 0.1074

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