GENERAL INFO

Title: 000003660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 1 N 5 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: -861.634009999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1559 -2.5745 -2.1928 7.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0394 -111.8682 -118.0475 9.9601 -36.6400 -5.9297

JOB |

Energies

Energy Value Units
SCF Done: -861.633999594 Eh
Zero-point correction 0.207086 Eh
Thermal correction to Energy 0.223744 Eh
Thermal correction to Enthalpy 0.224688 Eh
Thermal correction to Gibbs Free Energy 0.160681 Eh
Sum of electronic and zero-point Energies -861.426913 Eh
Sum of electronic and thermal Energies -861.410255 Eh
Sum of electronic and thermal Enthalpies -861.409311 Eh
Sum of electronic and thermal Free Energies -861.473318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2916 -1.3081 -2.8342 7.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8155 -99.6530 -120.7426 -2.2545 28.7068 17.2145

Report data Creative Commons License
This HTML file Creative Commons License