GENERAL INFO

Title: 000080788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 Cl 4 N 2 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: -3151.41587591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6919 -6.4259 0.8663 13.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7551 -191.4901 -192.0342 -3.6613 -11.3486 -1.0359

JOB |

Energies

Energy Value Units
SCF Done: -3151.41592843 Eh
Zero-point correction 0.239414 Eh
Thermal correction to Energy 0.263806 Eh
Thermal correction to Enthalpy 0.264750 Eh
Thermal correction to Gibbs Free Energy 0.182488 Eh
Sum of electronic and zero-point Energies -3151.176514 Eh
Sum of electronic and thermal Energies -3151.152123 Eh
Sum of electronic and thermal Enthalpies -3151.151178 Eh
Sum of electronic and thermal Free Energies -3151.233440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2607 7.0918 -1.2861 13.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6110 -188.6299 -191.3683 -0.6938 12.4995 -2.6514

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