GENERAL INFO

Title: 000297800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrN3O
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: -601.054421744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9547 -0.9450 -2.3766 2.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0359 -95.5736 -92.2673 5.1131 10.1060 -0.3109

JOB |

Energies

Energy Value Units
SCF Done: -601.054389397 Eh
Zero-point correction 0.180753 Eh
Thermal correction to Energy 0.194282 Eh
Thermal correction to Enthalpy 0.195226 Eh
Thermal correction to Gibbs Free Energy 0.137195 Eh
Sum of electronic and zero-point Energies -600.873636 Eh
Sum of electronic and thermal Energies -600.860108 Eh
Sum of electronic and thermal Enthalpies -600.859163 Eh
Sum of electronic and thermal Free Energies -600.917195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5824 1.5809 -2.1471 2.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2516 -90.5731 -91.4081 10.3665 -7.6392 -3.5539

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