GENERAL INFO

Title: 000179769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1409.83879238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1151 0.2474 -1.2311 8.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4419 -86.2751 -89.8796 6.8069 -0.5081 -1.0087

JOB |

Energies

Energy Value Units
SCF Done: -1409.83879361 Eh
Zero-point correction 0.150809 Eh
Thermal correction to Energy 0.163861 Eh
Thermal correction to Enthalpy 0.164805 Eh
Thermal correction to Gibbs Free Energy 0.110091 Eh
Sum of electronic and zero-point Energies -1409.687985 Eh
Sum of electronic and thermal Energies -1409.674933 Eh
Sum of electronic and thermal Enthalpies -1409.673988 Eh
Sum of electronic and thermal Free Energies -1409.728703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1373 0.1897 1.0863 8.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5805 -86.3984 -90.0511 -6.2008 -0.0693 0.7909

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