GENERAL INFO

Title: 000035297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24524
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: -1497.55220016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3274 -3.7711 0.3889 5.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6261 -112.1570 -116.8491 6.9954 -0.4590 -0.5344

JOB |

Energies

Energy Value Units
SCF Done: -1497.55221895 Eh
Zero-point correction 0.129775 Eh
Thermal correction to Energy 0.143701 Eh
Thermal correction to Enthalpy 0.144645 Eh
Thermal correction to Gibbs Free Energy 0.085773 Eh
Sum of electronic and zero-point Energies -1497.422444 Eh
Sum of electronic and thermal Energies -1497.408518 Eh
Sum of electronic and thermal Enthalpies -1497.407574 Eh
Sum of electronic and thermal Free Energies -1497.466446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4107 -4.4309 -0.0085 5.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8421 -105.0696 -116.9013 3.9784 -0.0136 0.0625

Report data Creative Commons License
This HTML file Creative Commons License