GENERAL INFO

Title: 000179767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109895
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: -1409.84068320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6675 1.0605 -2.0463 6.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9153 -91.7774 -88.0454 10.3518 4.7713 -0.2639

JOB |

Energies

Energy Value Units
SCF Done: -1409.84071624 Eh
Zero-point correction 0.150539 Eh
Thermal correction to Energy 0.163725 Eh
Thermal correction to Enthalpy 0.164670 Eh
Thermal correction to Gibbs Free Energy 0.109698 Eh
Sum of electronic and zero-point Energies -1409.690177 Eh
Sum of electronic and thermal Energies -1409.676991 Eh
Sum of electronic and thermal Enthalpies -1409.676047 Eh
Sum of electronic and thermal Free Energies -1409.731018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8748 -0.7614 1.5301 6.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1806 -86.4189 -88.9440 -15.4598 -0.7854 3.1004

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