GENERAL INFO

Title: 000216665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23ClN2S
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: -1780.19505558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2142 1.7722 1.1102 2.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9531 -164.1666 -157.5546 0.1484 4.8599 8.8673

JOB |

Energies

Energy Value Units
SCF Done: -1780.19509870 Eh
Zero-point correction 0.390523 Eh
Thermal correction to Energy 0.412376 Eh
Thermal correction to Enthalpy 0.413320 Eh
Thermal correction to Gibbs Free Energy 0.338603 Eh
Sum of electronic and zero-point Energies -1779.804576 Eh
Sum of electronic and thermal Energies -1779.782722 Eh
Sum of electronic and thermal Enthalpies -1779.781778 Eh
Sum of electronic and thermal Free Energies -1779.856495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4177 1.0876 -1.1071 2.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3587 -157.9309 -158.5238 -1.6021 -6.0082 -8.1653

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