GENERAL INFO

Title: 000225104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O2S
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: -1503.57659921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0641 0.9141 -2.3123 5.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0756 -109.5138 -106.0549 3.6696 -12.6031 4.8183

JOB |

Energies

Energy Value Units
SCF Done: -1503.57664348 Eh
Zero-point correction 0.176524 Eh
Thermal correction to Energy 0.191321 Eh
Thermal correction to Enthalpy 0.192266 Eh
Thermal correction to Gibbs Free Energy 0.133351 Eh
Sum of electronic and zero-point Energies -1503.400119 Eh
Sum of electronic and thermal Energies -1503.385322 Eh
Sum of electronic and thermal Enthalpies -1503.384378 Eh
Sum of electronic and thermal Free Energies -1503.443293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9323 -2.5692 0.9470 5.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5565 -107.8902 -106.7087 13.9319 -2.1884 3.2722

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