GENERAL INFO

Title: 000079531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Br 1 N 1 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: -336.021132482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2558 -0.2377 2.4622 4.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9680 -51.9902 -48.8288 0.1224 -1.3163 -0.1999

JOB |

Energies

Energy Value Units
SCF Done: -336.021134154 Eh
Zero-point correction 0.093054 Eh
Thermal correction to Energy 0.101272 Eh
Thermal correction to Enthalpy 0.102217 Eh
Thermal correction to Gibbs Free Energy 0.058879 Eh
Sum of electronic and zero-point Energies -335.928080 Eh
Sum of electronic and thermal Energies -335.919862 Eh
Sum of electronic and thermal Enthalpies -335.918918 Eh
Sum of electronic and thermal Free Energies -335.962256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9402 3.9777 0.1246 4.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1314 -49.1351 -51.9914 -5.5136 -0.2367 0.1781

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