GENERAL INFO

Title: 000131393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Br 1 N 4 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: -694.506651984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9113 -4.8923 1.5404 5.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7996 -98.8026 -96.6900 17.1102 -3.7433 -1.8774

JOB |

Energies

Energy Value Units
SCF Done: -694.506656248 Eh
Zero-point correction 0.217609 Eh
Thermal correction to Energy 0.233461 Eh
Thermal correction to Enthalpy 0.234405 Eh
Thermal correction to Gibbs Free Energy 0.168919 Eh
Sum of electronic and zero-point Energies -694.289048 Eh
Sum of electronic and thermal Energies -694.273196 Eh
Sum of electronic and thermal Enthalpies -694.272251 Eh
Sum of electronic and thermal Free Energies -694.337738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9498 -4.8417 1.6714 5.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0069 -98.3506 -96.6798 23.8065 -7.4641 -1.7286

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