GENERAL INFO

Title: 000132245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Br 1 N 5
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: -673.317567499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5742 2.4032 -0.0783 5.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4979 -90.8205 -107.0670 -6.0868 0.3493 -0.9205

JOB |

Energies

Energy Value Units
SCF Done: -673.317511747 Eh
Zero-point correction 0.194903 Eh
Thermal correction to Energy 0.208358 Eh
Thermal correction to Enthalpy 0.209302 Eh
Thermal correction to Gibbs Free Energy 0.152787 Eh
Sum of electronic and zero-point Energies -673.122609 Eh
Sum of electronic and thermal Energies -673.109154 Eh
Sum of electronic and thermal Enthalpies -673.108209 Eh
Sum of electronic and thermal Free Energies -673.164724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2871 2.8858 0.0070 5.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4886 -92.8928 -107.1162 3.4607 0.0810 0.0126

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