GENERAL INFO

Title: 000227396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20OS
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: -1322.29308021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2821 -2.8027 -1.0301 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9360 -135.4492 -145.7465 -4.9829 -4.1461 6.8759

JOB |

Energies

Energy Value Units
SCF Done: -1322.29315516 Eh
Zero-point correction 0.351332 Eh
Thermal correction to Energy 0.373121 Eh
Thermal correction to Enthalpy 0.374066 Eh
Thermal correction to Gibbs Free Energy 0.294419 Eh
Sum of electronic and zero-point Energies -1321.941823 Eh
Sum of electronic and thermal Energies -1321.920034 Eh
Sum of electronic and thermal Enthalpies -1321.919090 Eh
Sum of electronic and thermal Free Energies -1321.998736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5014 -2.5410 1.3585 3.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0342 -137.8194 -144.0062 4.0734 -5.7157 -7.3608

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