GENERAL INFO

Title: 000019896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1524.01131238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1688 -2.3878 -0.2443 5.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6391 -104.9255 -103.4225 -1.4145 -2.4146 -4.5535

JOB |

Energies

Energy Value Units
SCF Done: -1524.01132932 Eh
Zero-point correction 0.166684 Eh
Thermal correction to Energy 0.180872 Eh
Thermal correction to Enthalpy 0.181817 Eh
Thermal correction to Gibbs Free Energy 0.123563 Eh
Sum of electronic and zero-point Energies -1523.844645 Eh
Sum of electronic and thermal Energies -1523.830457 Eh
Sum of electronic and thermal Enthalpies -1523.829513 Eh
Sum of electronic and thermal Free Energies -1523.887766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0774 -2.5646 0.3405 5.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7813 -103.7098 -104.1444 -0.0897 -1.8507 4.5684

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