GENERAL INFO

Title: 000146740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -636.907662882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2390 0.1163 0.0017 1.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8247 -90.1438 -92.4522 9.6396 -0.0064 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -636.907673506 Eh
Zero-point correction 0.155570 Eh
Thermal correction to Energy 0.169007 Eh
Thermal correction to Enthalpy 0.169951 Eh
Thermal correction to Gibbs Free Energy 0.113382 Eh
Sum of electronic and zero-point Energies -636.752104 Eh
Sum of electronic and thermal Energies -636.738666 Eh
Sum of electronic and thermal Enthalpies -636.737722 Eh
Sum of electronic and thermal Free Energies -636.794292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2373 -0.1336 0.0017 1.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8827 -90.4091 -92.4521 9.5864 0.0083 -0.0026

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