GENERAL INFO

Title: 000195488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -560.835764710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4749 -1.0907 0.2056 6.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1606 -75.3511 -79.6653 0.4439 1.5273 2.8026

JOB |

Energies

Energy Value Units
SCF Done: -560.835754178 Eh
Zero-point correction 0.145949 Eh
Thermal correction to Energy 0.157991 Eh
Thermal correction to Enthalpy 0.158936 Eh
Thermal correction to Gibbs Free Energy 0.105639 Eh
Sum of electronic and zero-point Energies -560.689805 Eh
Sum of electronic and thermal Energies -560.677763 Eh
Sum of electronic and thermal Enthalpies -560.676819 Eh
Sum of electronic and thermal Free Energies -560.730115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9270 -2.6823 -0.9133 6.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1299 -76.6259 -80.3224 0.5875 0.9695 -3.4705

Report data Creative Commons License
This HTML file Creative Commons License