GENERAL INFO

Title: 000063743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 O 1 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: -1412.03939354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5456 0.4423 -0.3829 2.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5920 -134.2459 -150.9804 3.2700 6.5297 -6.9328

JOB |

Energies

Energy Value Units
SCF Done: -1412.03944001 Eh
Zero-point correction 0.387703 Eh
Thermal correction to Energy 0.412093 Eh
Thermal correction to Enthalpy 0.413038 Eh
Thermal correction to Gibbs Free Energy 0.329864 Eh
Sum of electronic and zero-point Energies -1411.651737 Eh
Sum of electronic and thermal Energies -1411.627347 Eh
Sum of electronic and thermal Enthalpies -1411.626402 Eh
Sum of electronic and thermal Free Energies -1411.709576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4944 -0.6550 0.4108 2.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9628 -136.9002 -152.5416 11.5750 6.1371 -1.9116

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