GENERAL INFO

Title: 000215033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25ClN2S
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: -1819.40931360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1037 -1.7609 0.3619 2.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2795 -170.0692 -159.7746 -1.9586 -3.7923 -4.9254

JOB |

Energies

Energy Value Units
SCF Done: -1819.40926613 Eh
Zero-point correction 0.417185 Eh
Thermal correction to Energy 0.440922 Eh
Thermal correction to Enthalpy 0.441866 Eh
Thermal correction to Gibbs Free Energy 0.361111 Eh
Sum of electronic and zero-point Energies -1818.992081 Eh
Sum of electronic and thermal Energies -1818.968344 Eh
Sum of electronic and thermal Enthalpies -1818.967400 Eh
Sum of electronic and thermal Free Energies -1819.048156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6844 1.1542 -0.5297 2.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0290 -169.0270 -158.9111 0.5878 4.9961 -2.2502

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