GENERAL INFO

Title: 000250710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6BrN3O4
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: -709.986659817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2977 -5.3862 -0.9124 7.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6938 -84.5640 -91.8969 8.7832 -1.6773 -3.5913

JOB |

Energies

Energy Value Units
SCF Done: -709.986646283 Eh
Zero-point correction 0.132958 Eh
Thermal correction to Energy 0.146129 Eh
Thermal correction to Enthalpy 0.147073 Eh
Thermal correction to Gibbs Free Energy 0.091050 Eh
Sum of electronic and zero-point Energies -709.853688 Eh
Sum of electronic and thermal Energies -709.840517 Eh
Sum of electronic and thermal Enthalpies -709.839573 Eh
Sum of electronic and thermal Free Energies -709.895596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9178 -6.1718 -2.1150 7.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2750 -83.6307 -92.9363 6.9023 2.3192 -1.8268

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