GENERAL INFO

Title: 000190731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 3 O 2 S 1
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: -1750.32004130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2452 5.0648 0.4048 5.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8638 -110.4378 -147.4744 12.5486 0.2627 2.4547

JOB |

Energies

Energy Value Units
SCF Done: -1750.32000913 Eh
Zero-point correction 0.244020 Eh
Thermal correction to Energy 0.264058 Eh
Thermal correction to Enthalpy 0.265002 Eh
Thermal correction to Gibbs Free Energy 0.191885 Eh
Sum of electronic and zero-point Energies -1750.075989 Eh
Sum of electronic and thermal Energies -1750.055951 Eh
Sum of electronic and thermal Enthalpies -1750.055007 Eh
Sum of electronic and thermal Free Energies -1750.128124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2442 -5.0808 0.0274 5.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9841 -109.6474 -147.6088 11.5699 -0.0105 -0.0287

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