GENERAL INFO

Title: 000256255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl2N4O
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: -1559.80267648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8292 4.1417 0.5886 6.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2742 -107.6220 -108.1495 -16.9882 -2.7050 -0.0142

JOB |

Energies

Energy Value Units
SCF Done: -1559.80274018 Eh
Zero-point correction 0.140465 Eh
Thermal correction to Energy 0.154666 Eh
Thermal correction to Enthalpy 0.155610 Eh
Thermal correction to Gibbs Free Energy 0.096315 Eh
Sum of electronic and zero-point Energies -1559.662275 Eh
Sum of electronic and thermal Energies -1559.648074 Eh
Sum of electronic and thermal Enthalpies -1559.647130 Eh
Sum of electronic and thermal Free Energies -1559.706425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5978 -4.4359 -0.0260 6.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2158 -109.6961 -108.1340 15.8051 0.1910 0.0992

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