GENERAL INFO

Title: 000088263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 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: -1507.80351122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1884 7.3057 -0.7219 7.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7131 -191.2730 -167.0497 -3.4492 1.7648 -3.3601

JOB |

Energies

Energy Value Units
SCF Done: -1507.80348674 Eh
Zero-point correction 0.382969 Eh
Thermal correction to Energy 0.409267 Eh
Thermal correction to Enthalpy 0.410211 Eh
Thermal correction to Gibbs Free Energy 0.318446 Eh
Sum of electronic and zero-point Energies -1507.420518 Eh
Sum of electronic and thermal Energies -1507.394220 Eh
Sum of electronic and thermal Enthalpies -1507.393276 Eh
Sum of electronic and thermal Free Energies -1507.485041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2460 7.5348 0.5949 7.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7830 -186.3374 -167.2654 9.9373 1.1093 3.5274

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