GENERAL INFO

Title: 000064135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 N 6 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: -1786.08766186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6980 -3.5218 0.0250 3.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3973 -125.9476 -132.0116 9.6507 0.0536 -0.2058

JOB |

Energies

Energy Value Units
SCF Done: -1786.08765165 Eh
Zero-point correction 0.229581 Eh
Thermal correction to Energy 0.250168 Eh
Thermal correction to Enthalpy 0.251112 Eh
Thermal correction to Gibbs Free Energy 0.177281 Eh
Sum of electronic and zero-point Energies -1785.858071 Eh
Sum of electronic and thermal Energies -1785.837484 Eh
Sum of electronic and thermal Enthalpies -1785.836540 Eh
Sum of electronic and thermal Free Energies -1785.910370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4929 3.6130 0.0543 3.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5577 -124.6616 -132.0081 4.9912 0.0629 0.2417

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