GENERAL INFO

Title: 000190126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 S 2
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: -1623.09629152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7379 -0.0267 0.6573 2.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8442 -132.2868 -154.0340 -7.6974 3.4001 2.5403

JOB |

Energies

Energy Value Units
SCF Done: -1623.09620369 Eh
Zero-point correction 0.332622 Eh
Thermal correction to Energy 0.353540 Eh
Thermal correction to Enthalpy 0.354484 Eh
Thermal correction to Gibbs Free Energy 0.278466 Eh
Sum of electronic and zero-point Energies -1622.763582 Eh
Sum of electronic and thermal Energies -1622.742664 Eh
Sum of electronic and thermal Enthalpies -1622.741719 Eh
Sum of electronic and thermal Free Energies -1622.817738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6324 0.6992 0.7122 2.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2658 -135.7180 -154.0699 -6.3279 3.6783 2.4744

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