GENERAL INFO

Title: 000241840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN3O2S
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: -1634.97237869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1741 1.2943 1.5477 2.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8355 -110.3510 -123.7178 -4.4307 -16.0346 5.4431

JOB |

Energies

Energy Value Units
SCF Done: -1634.97237099 Eh
Zero-point correction 0.203739 Eh
Thermal correction to Energy 0.221388 Eh
Thermal correction to Enthalpy 0.222332 Eh
Thermal correction to Gibbs Free Energy 0.154487 Eh
Sum of electronic and zero-point Energies -1634.768632 Eh
Sum of electronic and thermal Energies -1634.750983 Eh
Sum of electronic and thermal Enthalpies -1634.750039 Eh
Sum of electronic and thermal Free Energies -1634.817884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8340 2.3283 -0.1148 2.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8978 -109.4295 -117.7722 -13.5913 -4.6932 -5.9596

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