GENERAL INFO

Title: 000268419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4BrN3O4
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: -746.868660321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4165 0.6785 0.1063 2.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6230 -97.1914 -94.2914 8.7723 0.2868 0.1338

JOB |

Energies

Energy Value Units
SCF Done: -746.868660069 Eh
Zero-point correction 0.117554 Eh
Thermal correction to Energy 0.130274 Eh
Thermal correction to Enthalpy 0.131218 Eh
Thermal correction to Gibbs Free Energy 0.076944 Eh
Sum of electronic and zero-point Energies -746.751106 Eh
Sum of electronic and thermal Energies -746.738386 Eh
Sum of electronic and thermal Enthalpies -746.737442 Eh
Sum of electronic and thermal Free Energies -746.791716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1406 1.3144 0.0025 2.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7922 -91.7436 -94.3114 6.2289 0.0000 0.0045

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