GENERAL INFO

Title: 000042964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -482.223539157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3217 -5.2761 -0.0030 5.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5443 -57.4832 -65.5933 5.1098 0.0017 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -482.223506049 Eh
Zero-point correction 0.088315 Eh
Thermal correction to Energy 0.097595 Eh
Thermal correction to Enthalpy 0.098539 Eh
Thermal correction to Gibbs Free Energy 0.051974 Eh
Sum of electronic and zero-point Energies -482.135191 Eh
Sum of electronic and thermal Energies -482.125911 Eh
Sum of electronic and thermal Enthalpies -482.124967 Eh
Sum of electronic and thermal Free Energies -482.171532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9503 -3.5129 0.0019 5.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8550 -75.7788 -65.5931 -12.3893 0.0025 0.0024

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