GENERAL INFO

Title: 000034931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 2 N 5
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: -1657.84616774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5060 -3.2369 -0.1547 3.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7899 -110.8711 -128.3532 -22.3654 -1.0877 0.5214

JOB |

Energies

Energy Value Units
SCF Done: -1657.84618758 Eh
Zero-point correction 0.240123 Eh
Thermal correction to Energy 0.258256 Eh
Thermal correction to Enthalpy 0.259201 Eh
Thermal correction to Gibbs Free Energy 0.191919 Eh
Sum of electronic and zero-point Energies -1657.606064 Eh
Sum of electronic and thermal Energies -1657.587931 Eh
Sum of electronic and thermal Enthalpies -1657.586987 Eh
Sum of electronic and thermal Free Energies -1657.654268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7125 3.2008 -0.0810 3.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6387 -107.7959 -128.3467 -20.2471 0.3606 -0.6161

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