GENERAL INFO

Title: 000250712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4BrN3O
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: -521.272286986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4412 1.8106 0.0002 5.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6037 -83.6156 -78.7028 -1.3754 0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -521.272324084 Eh
Zero-point correction 0.101824 Eh
Thermal correction to Energy 0.110940 Eh
Thermal correction to Enthalpy 0.111884 Eh
Thermal correction to Gibbs Free Energy 0.066004 Eh
Sum of electronic and zero-point Energies -521.170500 Eh
Sum of electronic and thermal Energies -521.161384 Eh
Sum of electronic and thermal Enthalpies -521.160440 Eh
Sum of electronic and thermal Free Energies -521.206320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9615 -2.8745 0.0002 5.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8554 -84.0520 -78.7036 3.7685 -0.0012 -0.0003

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