GENERAL INFO

Title: 000051717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 2 N 1 O 2 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: -1984.95017735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7336 -0.6437 0.8422 1.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4732 -125.2953 -127.5705 -4.0091 4.6009 -1.6026

JOB |

Energies

Energy Value Units
SCF Done: -1984.95017964 Eh
Zero-point correction 0.183676 Eh
Thermal correction to Energy 0.200597 Eh
Thermal correction to Enthalpy 0.201541 Eh
Thermal correction to Gibbs Free Energy 0.136425 Eh
Sum of electronic and zero-point Energies -1984.766503 Eh
Sum of electronic and thermal Energies -1984.749583 Eh
Sum of electronic and thermal Enthalpies -1984.748639 Eh
Sum of electronic and thermal Free Energies -1984.813754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6670 0.6548 -0.8874 1.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8917 -123.8951 -127.4135 7.3273 -3.8818 -2.4216

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