GENERAL INFO

Title: 000039700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 5 N 1 O 3 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: -3671.30638924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5895 1.3306 0.7314 1.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7081 -193.0304 -201.2189 -13.9585 5.4972 4.2938

JOB |

Energies

Energy Value Units
SCF Done: -3671.30638199 Eh
Zero-point correction 0.279750 Eh
Thermal correction to Energy 0.307802 Eh
Thermal correction to Enthalpy 0.308746 Eh
Thermal correction to Gibbs Free Energy 0.218659 Eh
Sum of electronic and zero-point Energies -3671.026632 Eh
Sum of electronic and thermal Energies -3670.998580 Eh
Sum of electronic and thermal Enthalpies -3670.997636 Eh
Sum of electronic and thermal Free Energies -3671.087723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2925 -1.3140 -0.9169 1.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2786 -187.2090 -199.0687 13.3320 -3.9683 3.8670

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