GENERAL INFO

Title: 000252971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2N4
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: -1525.12056353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9560 -1.0728 1.5131 8.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2796 -101.4574 -112.4573 3.7178 -6.2465 -0.6851

JOB |

Energies

Energy Value Units
SCF Done: -1525.12057672 Eh
Zero-point correction 0.185801 Eh
Thermal correction to Energy 0.201159 Eh
Thermal correction to Enthalpy 0.202103 Eh
Thermal correction to Gibbs Free Energy 0.142712 Eh
Sum of electronic and zero-point Energies -1524.934776 Eh
Sum of electronic and thermal Energies -1524.919418 Eh
Sum of electronic and thermal Enthalpies -1524.918474 Eh
Sum of electronic and thermal Free Energies -1524.977865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4272 -3.3952 0.2141 8.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8625 -114.5097 -104.2549 -8.0245 0.9078 -4.8443

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