GENERAL INFO

Title: 000216902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2O2S
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: -1464.25658345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0339 -2.3611 1.0063 2.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9690 -106.2011 -103.7908 -5.8263 0.4299 1.7174

JOB |

Energies

Energy Value Units
SCF Done: -1464.25659822 Eh
Zero-point correction 0.147161 Eh
Thermal correction to Energy 0.160900 Eh
Thermal correction to Enthalpy 0.161844 Eh
Thermal correction to Gibbs Free Energy 0.103653 Eh
Sum of electronic and zero-point Energies -1464.109437 Eh
Sum of electronic and thermal Energies -1464.095698 Eh
Sum of electronic and thermal Enthalpies -1464.094754 Eh
Sum of electronic and thermal Free Energies -1464.152945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8418 2.6359 0.0006 2.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5921 -106.4229 -103.0692 -3.8934 -0.0195 -0.0591

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