GENERAL INFO

Title: 000215262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O3S
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: -1507.03203184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4990 -2.3700 -1.0068 3.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4422 -154.9116 -153.6672 4.7511 7.8368 -2.6812

JOB |

Energies

Energy Value Units
SCF Done: -1507.03192255 Eh
Zero-point correction 0.378842 Eh
Thermal correction to Energy 0.404679 Eh
Thermal correction to Enthalpy 0.405623 Eh
Thermal correction to Gibbs Free Energy 0.319998 Eh
Sum of electronic and zero-point Energies -1506.653081 Eh
Sum of electronic and thermal Energies -1506.627244 Eh
Sum of electronic and thermal Enthalpies -1506.626299 Eh
Sum of electronic and thermal Free Energies -1506.711924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5984 -2.4589 0.2704 3.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2203 -155.0436 -151.7888 -5.8441 5.2966 1.0045

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