GENERAL INFO

Title: 000267612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2N10O3
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: -2427.37324554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0701 3.8825 4.5114 6.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2775 -209.1179 -212.2410 18.7759 -20.3916 1.5778

JOB |

Energies

Energy Value Units
SCF Done: -2427.37319775 Eh
Zero-point correction 0.400121 Eh
Thermal correction to Energy 0.431248 Eh
Thermal correction to Enthalpy 0.432192 Eh
Thermal correction to Gibbs Free Energy 0.333734 Eh
Sum of electronic and zero-point Energies -2426.973077 Eh
Sum of electronic and thermal Energies -2426.941950 Eh
Sum of electronic and thermal Enthalpies -2426.941006 Eh
Sum of electronic and thermal Free Energies -2427.039464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3140 4.7380 3.4515 6.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9026 -214.7581 -208.7404 14.0158 -22.0282 1.9198

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