GENERAL INFO

Title: 000065889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Cl 1 N 5 O 2 S 1
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: -2131.99043739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8639 -3.8724 0.2832 7.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9055 -185.5297 -199.2322 -26.2615 20.7001 1.9919

JOB |

Energies

Energy Value Units
SCF Done: -2131.99042217 Eh
Zero-point correction 0.406322 Eh
Thermal correction to Energy 0.434506 Eh
Thermal correction to Enthalpy 0.435450 Eh
Thermal correction to Gibbs Free Energy 0.342327 Eh
Sum of electronic and zero-point Energies -2131.584100 Eh
Sum of electronic and thermal Energies -2131.555916 Eh
Sum of electronic and thermal Enthalpies -2131.554972 Eh
Sum of electronic and thermal Free Energies -2131.648095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4937 4.3903 -0.0881 7.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5011 -191.3457 -199.8709 32.5496 -18.5561 5.7523

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