GENERAL INFO

Title: 000002609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 3 O 4 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: -1901.78239455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5385 -3.2798 -0.9302 4.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3673 -151.5344 -147.5073 -3.7868 12.3900 -3.4015

JOB |

Energies

Energy Value Units
SCF Done: -1901.78243177 Eh
Zero-point correction 0.273826 Eh
Thermal correction to Energy 0.296574 Eh
Thermal correction to Enthalpy 0.297519 Eh
Thermal correction to Gibbs Free Energy 0.218540 Eh
Sum of electronic and zero-point Energies -1901.508606 Eh
Sum of electronic and thermal Energies -1901.485857 Eh
Sum of electronic and thermal Enthalpies -1901.484913 Eh
Sum of electronic and thermal Free Energies -1901.563892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8000 2.4127 3.2359 4.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3279 -150.5040 -153.1645 10.4230 -10.4374 -2.1025

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