GENERAL INFO

Title: 000236752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Br2ClNO2S
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: -1320.18106040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8007 -1.7888 0.3422 3.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6798 -115.1379 -101.5078 -7.4274 1.3429 3.9213

JOB |

Energies

Energy Value Units
SCF Done: -1320.18104185 Eh
Zero-point correction 0.090007 Eh
Thermal correction to Energy 0.104613 Eh
Thermal correction to Enthalpy 0.105557 Eh
Thermal correction to Gibbs Free Energy 0.043220 Eh
Sum of electronic and zero-point Energies -1320.091035 Eh
Sum of electronic and thermal Energies -1320.076429 Eh
Sum of electronic and thermal Enthalpies -1320.075484 Eh
Sum of electronic and thermal Free Energies -1320.137822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4827 0.0975 -2.2335 3.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2539 -100.4303 -119.7816 -0.1249 4.6896 0.6979

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