GENERAL INFO

Title: 000077273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 2 N 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: -2084.97535738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7857 1.7743 1.0271 4.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0896 -144.8694 -151.4313 -0.2835 2.8675 -0.7491

JOB |

Energies

Energy Value Units
SCF Done: -2084.97536139 Eh
Zero-point correction 0.310069 Eh
Thermal correction to Energy 0.331574 Eh
Thermal correction to Enthalpy 0.332519 Eh
Thermal correction to Gibbs Free Energy 0.257235 Eh
Sum of electronic and zero-point Energies -2084.665292 Eh
Sum of electronic and thermal Energies -2084.643787 Eh
Sum of electronic and thermal Enthalpies -2084.642843 Eh
Sum of electronic and thermal Free Energies -2084.718126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9336 -1.4979 0.8979 4.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7635 -145.4446 -150.5940 1.2934 -3.4812 1.7688

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