GENERAL INFO

Title: 000265694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22ClN3O2S
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: -1984.44174217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9325 2.8665 3.2678 9.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7657 -183.7384 -175.0591 5.3332 0.6831 -6.4405

JOB |

Energies

Energy Value Units
SCF Done: -1984.44173104 Eh
Zero-point correction 0.384609 Eh
Thermal correction to Energy 0.411739 Eh
Thermal correction to Enthalpy 0.412683 Eh
Thermal correction to Gibbs Free Energy 0.321560 Eh
Sum of electronic and zero-point Energies -1984.057122 Eh
Sum of electronic and thermal Energies -1984.029992 Eh
Sum of electronic and thermal Enthalpies -1984.029048 Eh
Sum of electronic and thermal Free Energies -1984.120171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0446 3.5466 2.0745 9.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3050 -185.1052 -172.8528 2.9497 -0.1555 -2.9300

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