GENERAL INFO

Title: 000075005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 N 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: -408.075736953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9382 0.0000 -0.1089 0.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9275 -57.7562 -71.4397 0.0007 1.8149 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -408.075740722 Eh
Zero-point correction 0.090177 Eh
Thermal correction to Energy 0.098156 Eh
Thermal correction to Enthalpy 0.099100 Eh
Thermal correction to Gibbs Free Energy 0.055659 Eh
Sum of electronic and zero-point Energies -407.985563 Eh
Sum of electronic and thermal Energies -407.977585 Eh
Sum of electronic and thermal Enthalpies -407.976641 Eh
Sum of electronic and thermal Free Energies -408.020082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9331 0.0001 -0.1466 0.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9354 -57.7560 -71.5794 0.0006 -2.2205 0.0030

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