GENERAL INFO

Title: 000028703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 N 2 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: -1692.82839515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0322 -2.5313 -2.0826 5.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5065 -122.3749 -126.2908 1.2735 -0.6920 8.1440

JOB |

Energies

Energy Value Units
SCF Done: -1692.82841180 Eh
Zero-point correction 0.198078 Eh
Thermal correction to Energy 0.215658 Eh
Thermal correction to Enthalpy 0.216603 Eh
Thermal correction to Gibbs Free Energy 0.148783 Eh
Sum of electronic and zero-point Energies -1692.630334 Eh
Sum of electronic and thermal Energies -1692.612753 Eh
Sum of electronic and thermal Enthalpies -1692.611809 Eh
Sum of electronic and thermal Free Energies -1692.679629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1292 3.1542 0.0083 5.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7612 -115.0744 -132.6796 3.1838 0.0484 -0.2222

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