GENERAL INFO

Title: 000122972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -602.871464025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3225 2.5265 0.4228 2.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1571 -84.8564 -86.3285 17.1915 0.1602 2.7080

JOB |

Energies

Energy Value Units
SCF Done: -602.871472024 Eh
Zero-point correction 0.163615 Eh
Thermal correction to Energy 0.177560 Eh
Thermal correction to Enthalpy 0.178504 Eh
Thermal correction to Gibbs Free Energy 0.117608 Eh
Sum of electronic and zero-point Energies -602.707857 Eh
Sum of electronic and thermal Energies -602.693912 Eh
Sum of electronic and thermal Enthalpies -602.692968 Eh
Sum of electronic and thermal Free Energies -602.753864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0586 2.6729 -0.2174 2.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4818 -81.5782 -88.4220 -18.3223 -1.8608 -4.7966

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