GENERAL INFO

Title: 000274362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O2S
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: -1545.85112027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5079 2.4635 4.5714 5.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9731 -156.9318 -172.6799 -20.7165 -26.0925 -6.1442

JOB |

Energies

Energy Value Units
SCF Done: -1545.85103309 Eh
Zero-point correction 0.387406 Eh
Thermal correction to Energy 0.413830 Eh
Thermal correction to Enthalpy 0.414774 Eh
Thermal correction to Gibbs Free Energy 0.326748 Eh
Sum of electronic and zero-point Energies -1545.463627 Eh
Sum of electronic and thermal Energies -1545.437204 Eh
Sum of electronic and thermal Enthalpies -1545.436259 Eh
Sum of electronic and thermal Free Energies -1545.524285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0344 -1.4848 5.1878 5.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4752 -158.1309 -177.7771 -12.2276 27.7151 5.7152

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