GENERAL INFO

Title: 000288551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO2S
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: -1602.85652690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2424 0.2418 -0.0215 1.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2020 -111.0682 -128.3015 -0.8839 2.2219 -3.4938

JOB |

Energies

Energy Value Units
SCF Done: -1602.85650541 Eh
Zero-point correction 0.227125 Eh
Thermal correction to Energy 0.244775 Eh
Thermal correction to Enthalpy 0.245720 Eh
Thermal correction to Gibbs Free Energy 0.180308 Eh
Sum of electronic and zero-point Energies -1602.629380 Eh
Sum of electronic and thermal Energies -1602.611730 Eh
Sum of electronic and thermal Enthalpies -1602.610786 Eh
Sum of electronic and thermal Free Energies -1602.676198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2360 -0.2579 -0.0838 1.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1177 -110.6029 -129.0976 0.8659 -2.7531 -1.9469

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