GENERAL INFO

Title: 000034472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1488.33739661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5395 -1.7403 0.0112 1.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4522 -104.5781 -99.9762 -7.3983 -4.3254 -1.6510

JOB |

Energies

Energy Value Units
SCF Done: -1488.33743744 Eh
Zero-point correction 0.206903 Eh
Thermal correction to Energy 0.222612 Eh
Thermal correction to Enthalpy 0.223556 Eh
Thermal correction to Gibbs Free Energy 0.161025 Eh
Sum of electronic and zero-point Energies -1488.130534 Eh
Sum of electronic and thermal Energies -1488.114826 Eh
Sum of electronic and thermal Enthalpies -1488.113882 Eh
Sum of electronic and thermal Free Energies -1488.176413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6064 1.6995 0.2528 1.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9559 -105.2937 -99.4776 -6.7621 3.4035 1.1908

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