GENERAL INFO

Title: 000255519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14ClNOS
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: -1833.40543734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2259 5.1664 -2.5064 5.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4700 -174.3475 -161.9225 5.2079 -2.0642 17.6182

JOB |

Energies

Energy Value Units
SCF Done: -1833.40539891 Eh
Zero-point correction 0.294251 Eh
Thermal correction to Energy 0.314817 Eh
Thermal correction to Enthalpy 0.315762 Eh
Thermal correction to Gibbs Free Energy 0.243962 Eh
Sum of electronic and zero-point Energies -1833.111148 Eh
Sum of electronic and thermal Energies -1833.090582 Eh
Sum of electronic and thermal Enthalpies -1833.089637 Eh
Sum of electronic and thermal Free Energies -1833.161437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5261 -5.6408 1.5434 5.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6907 -175.8381 -155.4028 -10.3480 3.0732 12.4896

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