GENERAL INFO

Title: 000001807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 1 N 1 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: -524.324852672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0809 0.0484 -2.0591 2.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6570 -70.7133 -64.1120 0.1198 -5.8643 -0.0649

JOB |

Energies

Energy Value Units
SCF Done: -524.324862755 Eh
Zero-point correction 0.109639 Eh
Thermal correction to Energy 0.119121 Eh
Thermal correction to Enthalpy 0.120065 Eh
Thermal correction to Gibbs Free Energy 0.073450 Eh
Sum of electronic and zero-point Energies -524.215224 Eh
Sum of electronic and thermal Energies -524.205742 Eh
Sum of electronic and thermal Enthalpies -524.204797 Eh
Sum of electronic and thermal Free Energies -524.251413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5215 -1.4868 0.0058 2.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0592 -66.0220 -70.7119 -9.5617 0.0771 -0.1011

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