GENERAL INFO

Title: 000198791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Br 1 N 4 O 3
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: -769.643435373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8017 7.4841 -2.1174 7.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3832 -107.8459 -105.2193 -3.3777 0.2019 -7.3591

JOB |

Energies

Energy Value Units
SCF Done: -769.643397795 Eh
Zero-point correction 0.220820 Eh
Thermal correction to Energy 0.237909 Eh
Thermal correction to Enthalpy 0.238853 Eh
Thermal correction to Gibbs Free Energy 0.169482 Eh
Sum of electronic and zero-point Energies -769.422577 Eh
Sum of electronic and thermal Energies -769.405489 Eh
Sum of electronic and thermal Enthalpies -769.404545 Eh
Sum of electronic and thermal Free Energies -769.473916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0150 6.8183 2.8563 7.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4394 -109.9674 -104.3344 15.9046 6.6315 5.7536

Report data Creative Commons License
This HTML file Creative Commons License