GENERAL INFO

Title: 000196969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 Cl 2 N 3 O 1 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: -2286.70996396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9772 -5.7772 -3.3167 7.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7994 -177.4676 -170.5926 26.6474 17.9455 -7.7514

JOB |

Energies

Energy Value Units
SCF Done: -2286.70987724 Eh
Zero-point correction 0.251349 Eh
Thermal correction to Energy 0.272730 Eh
Thermal correction to Enthalpy 0.273675 Eh
Thermal correction to Gibbs Free Energy 0.197011 Eh
Sum of electronic and zero-point Energies -2286.458529 Eh
Sum of electronic and thermal Energies -2286.437147 Eh
Sum of electronic and thermal Enthalpies -2286.436203 Eh
Sum of electronic and thermal Free Energies -2286.512866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0296 -5.1677 -4.1538 7.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1944 -176.2741 -173.4128 25.1578 20.0386 -9.0994

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