GENERAL INFO

Title: 000040955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -563.590710261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3900 4.2292 -0.4968 4.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9369 -74.7649 -76.9670 -2.7426 0.3433 -0.2784

JOB |

Energies

Energy Value Units
SCF Done: -563.590729231 Eh
Zero-point correction 0.136778 Eh
Thermal correction to Energy 0.147890 Eh
Thermal correction to Enthalpy 0.148834 Eh
Thermal correction to Gibbs Free Energy 0.098804 Eh
Sum of electronic and zero-point Energies -563.453951 Eh
Sum of electronic and thermal Energies -563.442840 Eh
Sum of electronic and thermal Enthalpies -563.441895 Eh
Sum of electronic and thermal Free Energies -563.491925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9041 -4.7986 -0.0111 4.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3850 -78.3891 -77.0013 1.5214 -0.0030 0.0012

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