GENERAL INFO

Title: 000033995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 2 N 1 O 3 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: -2445.42715247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0272 -3.1571 -2.8834 9.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6088 -187.1719 -183.1725 -12.7210 14.8736 -4.0183

JOB |

Energies

Energy Value Units
SCF Done: -2445.42715582 Eh
Zero-point correction 0.334192 Eh
Thermal correction to Energy 0.361371 Eh
Thermal correction to Enthalpy 0.362315 Eh
Thermal correction to Gibbs Free Energy 0.268517 Eh
Sum of electronic and zero-point Energies -2445.092964 Eh
Sum of electronic and thermal Energies -2445.065785 Eh
Sum of electronic and thermal Enthalpies -2445.064841 Eh
Sum of electronic and thermal Free Energies -2445.158639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0309 3.0905 -2.9432 9.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0438 -188.4402 -184.0238 -13.6029 -15.4131 4.2581

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