GENERAL INFO

Title: 000002450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -486.286798294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9605 0.6585 1.2841 1.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2080 -64.0916 -60.1261 7.8894 2.1791 -0.0758

JOB |

Energies

Energy Value Units
SCF Done: -486.286793596 Eh
Zero-point correction 0.101944 Eh
Thermal correction to Energy 0.112068 Eh
Thermal correction to Enthalpy 0.113012 Eh
Thermal correction to Gibbs Free Energy 0.065507 Eh
Sum of electronic and zero-point Energies -486.184850 Eh
Sum of electronic and thermal Energies -486.174726 Eh
Sum of electronic and thermal Enthalpies -486.173781 Eh
Sum of electronic and thermal Free Energies -486.221287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6145 0.3160 -0.5461 1.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8287 -74.3872 -61.2219 1.8353 0.5120 2.6366

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