GENERAL INFO

Title: 000250034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11BrN4O
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: -770.461616783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3131 1.1752 0.0112 6.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4969 -102.3489 -117.8870 9.8406 0.6767 2.1180

JOB |

Energies

Energy Value Units
SCF Done: -770.461613862 Eh
Zero-point correction 0.213870 Eh
Thermal correction to Energy 0.230197 Eh
Thermal correction to Enthalpy 0.231141 Eh
Thermal correction to Gibbs Free Energy 0.167352 Eh
Sum of electronic and zero-point Energies -770.247744 Eh
Sum of electronic and thermal Energies -770.231417 Eh
Sum of electronic and thermal Enthalpies -770.230473 Eh
Sum of electronic and thermal Free Energies -770.294262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1273 -1.9199 0.0590 6.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0563 -101.8853 -117.9645 -4.9092 -0.5754 1.9369

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