GENERAL INFO

Title: 000170431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1526.36480894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5856 0.4580 -1.8049 4.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2853 -111.4903 -105.8257 2.4196 -1.1096 -2.3561

JOB |

Energies

Energy Value Units
SCF Done: -1526.36481467 Eh
Zero-point correction 0.209484 Eh
Thermal correction to Energy 0.225573 Eh
Thermal correction to Enthalpy 0.226517 Eh
Thermal correction to Gibbs Free Energy 0.165212 Eh
Sum of electronic and zero-point Energies -1526.155330 Eh
Sum of electronic and thermal Energies -1526.139242 Eh
Sum of electronic and thermal Enthalpies -1526.138297 Eh
Sum of electronic and thermal Free Energies -1526.199602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8097 -1.0852 0.7971 4.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7446 -105.2856 -110.7801 -7.1290 1.6077 -3.3466

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