GENERAL INFO

Title: 000210668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22ClN3OS
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: -1833.34960582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8462 -0.9358 0.3477 2.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1078 -163.7453 -156.3397 14.9574 -13.7568 -3.7939

JOB |

Energies

Energy Value Units
SCF Done: -1833.34949128 Eh
Zero-point correction 0.379149 Eh
Thermal correction to Energy 0.401711 Eh
Thermal correction to Enthalpy 0.402655 Eh
Thermal correction to Gibbs Free Energy 0.324115 Eh
Sum of electronic and zero-point Energies -1832.970342 Eh
Sum of electronic and thermal Energies -1832.947780 Eh
Sum of electronic and thermal Enthalpies -1832.946836 Eh
Sum of electronic and thermal Free Energies -1833.025376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6198 1.2053 0.5753 2.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3840 -156.9767 -156.5912 12.5503 -0.9418 11.2284

Report data Creative Commons License
This HTML file Creative Commons License