GENERAL INFO

Title: 000001785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 2 O 3 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: -1581.93140843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2028 -2.1697 2.8856 3.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7391 -143.5901 -170.2484 -8.3093 6.6750 0.9781

JOB |

Energies

Energy Value Units
SCF Done: -1581.93135036 Eh
Zero-point correction 0.368856 Eh
Thermal correction to Energy 0.394791 Eh
Thermal correction to Enthalpy 0.395735 Eh
Thermal correction to Gibbs Free Energy 0.311173 Eh
Sum of electronic and zero-point Energies -1581.562495 Eh
Sum of electronic and thermal Energies -1581.536560 Eh
Sum of electronic and thermal Enthalpies -1581.535615 Eh
Sum of electronic and thermal Free Energies -1581.620177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0194 2.8175 2.3453 3.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4014 -143.1761 -169.1224 -8.7765 -4.4021 -6.0324

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