GENERAL INFO

Title: 000141304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 1 N 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: -293.962585920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6734 1.6207 -0.0006 4.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6276 -51.6315 -50.6940 -4.1407 0.0019 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -293.962587450 Eh
Zero-point correction 0.075078 Eh
Thermal correction to Energy 0.081894 Eh
Thermal correction to Enthalpy 0.082838 Eh
Thermal correction to Gibbs Free Energy 0.040938 Eh
Sum of electronic and zero-point Energies -293.887509 Eh
Sum of electronic and thermal Energies -293.880694 Eh
Sum of electronic and thermal Enthalpies -293.879749 Eh
Sum of electronic and thermal Free Energies -293.921649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8370 1.0343 -0.0006 4.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5115 -52.3140 -50.6943 -4.3528 0.0027 0.0001

Report data Creative Commons License
This HTML file Creative Commons License