GENERAL INFO

Title: 000021758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Br 1 N 3 O 2
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: -677.406810333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5210 -3.6393 0.7725 4.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8939 -112.1185 -98.3086 1.4898 -1.3404 0.0529

JOB |

Energies

Energy Value Units
SCF Done: -677.406730668 Eh
Zero-point correction 0.209697 Eh
Thermal correction to Energy 0.223692 Eh
Thermal correction to Enthalpy 0.224636 Eh
Thermal correction to Gibbs Free Energy 0.167194 Eh
Sum of electronic and zero-point Energies -677.197034 Eh
Sum of electronic and thermal Energies -677.183039 Eh
Sum of electronic and thermal Enthalpies -677.182095 Eh
Sum of electronic and thermal Free Energies -677.239537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4461 -3.8825 0.9369 4.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0128 -112.5175 -98.4774 -13.2682 -0.2019 1.4957

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