GENERAL INFO

Title: 000177417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 1 N 4 O 4
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: -997.182873125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3682 0.6951 1.6167 2.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2543 -136.4722 -131.0857 -21.6710 -6.3204 -11.5107

JOB |

Energies

Energy Value Units
SCF Done: -997.182815063 Eh
Zero-point correction 0.251759 Eh
Thermal correction to Energy 0.270519 Eh
Thermal correction to Enthalpy 0.271463 Eh
Thermal correction to Gibbs Free Energy 0.204449 Eh
Sum of electronic and zero-point Energies -996.931056 Eh
Sum of electronic and thermal Energies -996.912297 Eh
Sum of electronic and thermal Enthalpies -996.911352 Eh
Sum of electronic and thermal Free Energies -996.978366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9352 -1.5778 -1.5715 2.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8740 -154.5903 -129.3617 19.3971 0.0537 -12.7026

Report data Creative Commons License
This HTML file Creative Commons License