GENERAL INFO

Title: 000032911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1371.80346143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9882 -1.2527 0.0088 6.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5965 -89.4996 -83.3958 2.1490 -0.0151 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1371.80344540 Eh
Zero-point correction 0.143794 Eh
Thermal correction to Energy 0.156058 Eh
Thermal correction to Enthalpy 0.157002 Eh
Thermal correction to Gibbs Free Energy 0.103117 Eh
Sum of electronic and zero-point Energies -1371.659651 Eh
Sum of electronic and thermal Energies -1371.647387 Eh
Sum of electronic and thermal Enthalpies -1371.646443 Eh
Sum of electronic and thermal Free Energies -1371.700328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9398 -1.4649 0.0119 6.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0607 -89.0865 -83.3957 3.3217 -0.0073 -0.0282

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