GENERAL INFO

Title: 000243345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClN2O2S
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: -1694.87236661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2891 -4.2843 4.7415 8.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1416 -131.9736 -143.2995 -20.2365 18.0955 11.9641

JOB |

Energies

Energy Value Units
SCF Done: -1694.87236787 Eh
Zero-point correction 0.225716 Eh
Thermal correction to Energy 0.244306 Eh
Thermal correction to Enthalpy 0.245250 Eh
Thermal correction to Gibbs Free Energy 0.177232 Eh
Sum of electronic and zero-point Energies -1694.646651 Eh
Sum of electronic and thermal Energies -1694.628062 Eh
Sum of electronic and thermal Enthalpies -1694.627118 Eh
Sum of electronic and thermal Free Energies -1694.695136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4919 5.3520 -4.4708 8.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5722 -126.0948 -142.1495 22.6496 -20.1164 9.4222

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