GENERAL INFO

Title: 000290433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrN3O2
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: -790.376733952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0066 2.3995 2.0246 5.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6910 -121.2096 -116.2874 -7.0977 13.2042 -13.9814

JOB |

Energies

Energy Value Units
SCF Done: -790.376737303 Eh
Zero-point correction 0.202332 Eh
Thermal correction to Energy 0.218574 Eh
Thermal correction to Enthalpy 0.219518 Eh
Thermal correction to Gibbs Free Energy 0.155830 Eh
Sum of electronic and zero-point Energies -790.174406 Eh
Sum of electronic and thermal Energies -790.158163 Eh
Sum of electronic and thermal Enthalpies -790.157219 Eh
Sum of electronic and thermal Free Energies -790.220907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4905 3.3808 -1.8256 5.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4969 -128.5097 -106.3301 -3.9677 17.2759 9.5719

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