GENERAL INFO

Title: 000086280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 N 2 O 3
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: -617.485041092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6004 2.7151 3.8237 5.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7765 -70.8828 -83.7104 2.1493 -0.0923 -9.1714

JOB |

Energies

Energy Value Units
SCF Done: -617.485050398 Eh
Zero-point correction 0.115436 Eh
Thermal correction to Energy 0.127396 Eh
Thermal correction to Enthalpy 0.128340 Eh
Thermal correction to Gibbs Free Energy 0.075435 Eh
Sum of electronic and zero-point Energies -617.369615 Eh
Sum of electronic and thermal Energies -617.357655 Eh
Sum of electronic and thermal Enthalpies -617.356711 Eh
Sum of electronic and thermal Free Energies -617.409615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9559 3.3311 -3.8891 5.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5504 -69.9944 -85.0768 6.0213 -0.6321 8.0600

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