GENERAL INFO

Title: 000083449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 2 N 4 O 2
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: -1561.32146636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3646 -2.8429 2.7699 6.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9072 -98.2178 -102.1181 12.1594 -11.5442 -2.9117

JOB |

Energies

Energy Value Units
SCF Done: -1561.32146008 Eh
Zero-point correction 0.180759 Eh
Thermal correction to Energy 0.195931 Eh
Thermal correction to Enthalpy 0.196876 Eh
Thermal correction to Gibbs Free Energy 0.135843 Eh
Sum of electronic and zero-point Energies -1561.140701 Eh
Sum of electronic and thermal Energies -1561.125529 Eh
Sum of electronic and thermal Enthalpies -1561.124584 Eh
Sum of electronic and thermal Free Energies -1561.185617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4579 1.8175 -3.3820 6.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0034 -100.4592 -100.5330 -9.0285 16.3476 -3.1717

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