GENERAL INFO

Title: 000035296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 1 Cl 2 N 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: -1497.55264489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5075 0.4435 0.0207 4.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0701 -114.2028 -116.8493 -4.3582 -0.5828 0.2604

JOB |

Energies

Energy Value Units
SCF Done: -1497.55266001 Eh
Zero-point correction 0.129870 Eh
Thermal correction to Energy 0.143754 Eh
Thermal correction to Enthalpy 0.144698 Eh
Thermal correction to Gibbs Free Energy 0.086118 Eh
Sum of electronic and zero-point Energies -1497.422790 Eh
Sum of electronic and thermal Energies -1497.408906 Eh
Sum of electronic and thermal Enthalpies -1497.407962 Eh
Sum of electronic and thermal Free Energies -1497.466542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2555 1.5491 -0.0145 4.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1748 -110.8298 -116.8724 5.0526 0.0201 -0.0603

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