GENERAL INFO

Title: 000203115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 N 5
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: -674.363321163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1812 -0.8335 1.4612 1.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9561 -91.1148 -105.1939 -3.3368 3.5145 -5.7211

JOB |

Energies

Energy Value Units
SCF Done: -674.363347061 Eh
Zero-point correction 0.211963 Eh
Thermal correction to Energy 0.227317 Eh
Thermal correction to Enthalpy 0.228261 Eh
Thermal correction to Gibbs Free Energy 0.167891 Eh
Sum of electronic and zero-point Energies -674.151384 Eh
Sum of electronic and thermal Energies -674.136030 Eh
Sum of electronic and thermal Enthalpies -674.135086 Eh
Sum of electronic and thermal Free Energies -674.195456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8204 0.1927 1.4674 1.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3370 -85.7923 -105.2085 1.2949 4.7036 5.2986

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