GENERAL INFO

Title: 000287003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185162
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: -1562.27792998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4422 -2.0757 -0.4597 8.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9301 -116.2042 -107.4068 8.6748 -0.5926 -2.7017

JOB |

Energies

Energy Value Units
SCF Done: -1562.27789153 Eh
Zero-point correction 0.185746 Eh
Thermal correction to Energy 0.202228 Eh
Thermal correction to Enthalpy 0.203172 Eh
Thermal correction to Gibbs Free Energy 0.140242 Eh
Sum of electronic and zero-point Energies -1562.092145 Eh
Sum of electronic and thermal Energies -1562.075663 Eh
Sum of electronic and thermal Enthalpies -1562.074719 Eh
Sum of electronic and thermal Free Energies -1562.137649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5682 -1.4815 -0.4265 8.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0768 -114.5863 -108.2997 11.2456 1.6677 -3.5146

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