GENERAL INFO

Title: 000229325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23ClN2S
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: -1818.27636266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9057 -1.5550 -1.0617 2.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7003 -163.5628 -169.9213 2.0478 3.6845 -7.4722

JOB |

Energies

Energy Value Units
SCF Done: -1818.27632844 Eh
Zero-point correction 0.393363 Eh
Thermal correction to Energy 0.417956 Eh
Thermal correction to Enthalpy 0.418900 Eh
Thermal correction to Gibbs Free Energy 0.336292 Eh
Sum of electronic and zero-point Energies -1817.882966 Eh
Sum of electronic and thermal Energies -1817.858373 Eh
Sum of electronic and thermal Enthalpies -1817.857428 Eh
Sum of electronic and thermal Free Energies -1817.940037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1191 1.6729 -0.5607 2.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0731 -165.7076 -165.4226 3.9179 -4.8730 7.1591

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