GENERAL INFO

Title: 000076044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 1 O 2 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: -1452.71533708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9256 1.4482 -0.5615 1.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5824 -147.8672 -150.5097 -1.4495 5.2069 -1.1022

JOB |

Energies

Energy Value Units
SCF Done: -1452.71533769 Eh
Zero-point correction 0.371846 Eh
Thermal correction to Energy 0.395862 Eh
Thermal correction to Enthalpy 0.396806 Eh
Thermal correction to Gibbs Free Energy 0.316158 Eh
Sum of electronic and zero-point Energies -1452.343492 Eh
Sum of electronic and thermal Energies -1452.319476 Eh
Sum of electronic and thermal Enthalpies -1452.318531 Eh
Sum of electronic and thermal Free Energies -1452.399180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9168 1.4904 -0.4564 1.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9030 -147.8034 -151.6780 -1.6862 3.6590 -1.0287

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