GENERAL INFO

Title: 000220266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O2S
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: -1398.48870478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2390 4.7476 2.4165 5.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4509 -153.7394 -152.3730 11.7125 2.9477 -3.0889

JOB |

Energies

Energy Value Units
SCF Done: -1398.48876014 Eh
Zero-point correction 0.374025 Eh
Thermal correction to Energy 0.396831 Eh
Thermal correction to Enthalpy 0.397775 Eh
Thermal correction to Gibbs Free Energy 0.318382 Eh
Sum of electronic and zero-point Energies -1398.114735 Eh
Sum of electronic and thermal Energies -1398.091929 Eh
Sum of electronic and thermal Enthalpies -1398.090985 Eh
Sum of electronic and thermal Free Energies -1398.170378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9672 4.3395 -2.3983 5.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2331 -155.7975 -152.1345 -5.6590 3.0248 3.0075

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