GENERAL INFO

Title: 000256555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClN2O2S
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: -1812.74075607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6370 -3.6953 0.0560 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7876 -159.1467 -154.8625 10.0417 -12.6720 5.9520

JOB |

Energies

Energy Value Units
SCF Done: -1812.74079223 Eh
Zero-point correction 0.314807 Eh
Thermal correction to Energy 0.335684 Eh
Thermal correction to Enthalpy 0.336628 Eh
Thermal correction to Gibbs Free Energy 0.262719 Eh
Sum of electronic and zero-point Energies -1812.425986 Eh
Sum of electronic and thermal Energies -1812.405108 Eh
Sum of electronic and thermal Enthalpies -1812.404164 Eh
Sum of electronic and thermal Free Energies -1812.478074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8420 -3.3363 -1.3478 4.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9629 -161.2702 -151.3239 15.2819 -7.7307 3.0480

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