GENERAL INFO

Title: 000299509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5BrN2O4S
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: -1280.81240980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4818 1.5322 0.0919 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1889 -120.7283 -132.0646 -1.7250 1.2990 -0.8950

JOB |

Energies

Energy Value Units
SCF Done: -1280.81241876 Eh
Zero-point correction 0.150214 Eh
Thermal correction to Energy 0.166639 Eh
Thermal correction to Enthalpy 0.167583 Eh
Thermal correction to Gibbs Free Energy 0.103750 Eh
Sum of electronic and zero-point Energies -1280.662204 Eh
Sum of electronic and thermal Energies -1280.645780 Eh
Sum of electronic and thermal Enthalpies -1280.644836 Eh
Sum of electronic and thermal Free Energies -1280.708669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2650 -1.5849 -0.0773 1.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0391 -123.5918 -131.7115 -10.4386 -1.3495 1.9141

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