GENERAL INFO

Title: 000290187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2N4O
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: -1562.27707111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6011 2.8455 -0.8897 8.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9226 -102.5923 -108.8787 -8.9979 4.4063 -1.2744

JOB |

Energies

Energy Value Units
SCF Done: -1562.27707229 Eh
Zero-point correction 0.185784 Eh
Thermal correction to Energy 0.202512 Eh
Thermal correction to Enthalpy 0.203456 Eh
Thermal correction to Gibbs Free Energy 0.137973 Eh
Sum of electronic and zero-point Energies -1562.091289 Eh
Sum of electronic and thermal Energies -1562.074561 Eh
Sum of electronic and thermal Enthalpies -1562.073616 Eh
Sum of electronic and thermal Free Energies -1562.139100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6946 -2.7321 -0.0056 8.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4257 -101.0419 -109.0462 -8.9955 -0.0518 0.0212

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