GENERAL INFO

Title: 000229979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrN5
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: -749.439759382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4660 7.5043 -0.3763 7.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0022 -96.3460 -118.0967 -19.9576 1.3560 -0.4607

JOB |

Energies

Energy Value Units
SCF Done: -749.439759619 Eh
Zero-point correction 0.205544 Eh
Thermal correction to Energy 0.220590 Eh
Thermal correction to Enthalpy 0.221534 Eh
Thermal correction to Gibbs Free Energy 0.161180 Eh
Sum of electronic and zero-point Energies -749.234215 Eh
Sum of electronic and thermal Energies -749.219170 Eh
Sum of electronic and thermal Enthalpies -749.218226 Eh
Sum of electronic and thermal Free Energies -749.278580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2557 7.5237 0.0099 7.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4377 -98.0589 -118.0847 -30.1027 -0.0702 -0.0330

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