GENERAL INFO

Title: 000267969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8ClN3O3S
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: -1784.91347625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6897 -2.5126 -0.0086 3.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6057 -159.9382 -131.9505 -25.5491 -0.0971 -0.1135

JOB |

Energies

Energy Value Units
SCF Done: -1784.91351771 Eh
Zero-point correction 0.196088 Eh
Thermal correction to Energy 0.213873 Eh
Thermal correction to Enthalpy 0.214817 Eh
Thermal correction to Gibbs Free Energy 0.147645 Eh
Sum of electronic and zero-point Energies -1784.717429 Eh
Sum of electronic and thermal Energies -1784.699645 Eh
Sum of electronic and thermal Enthalpies -1784.698701 Eh
Sum of electronic and thermal Free Energies -1784.765873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6071 2.5662 0.0010 3.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8464 -162.8868 -131.9505 24.5881 0.0177 -0.0288

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