GENERAL INFO

Title: 000252993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrN3
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: -562.672780464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1122 -4.5266 -1.5900 5.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7497 -102.5134 -93.3908 -12.3204 -0.8554 -1.7888

JOB |

Energies

Energy Value Units
SCF Done: -562.672819313 Eh
Zero-point correction 0.158911 Eh
Thermal correction to Energy 0.170522 Eh
Thermal correction to Enthalpy 0.171466 Eh
Thermal correction to Gibbs Free Energy 0.119784 Eh
Sum of electronic and zero-point Energies -562.513909 Eh
Sum of electronic and thermal Energies -562.502298 Eh
Sum of electronic and thermal Enthalpies -562.501353 Eh
Sum of electronic and thermal Free Energies -562.553035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3567 -5.1040 1.1411 5.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8767 -89.6046 -92.9291 22.4758 -1.3432 -1.3067

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