GENERAL INFO

Title: 000293317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2N5
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: -1619.76689915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0839 1.2624 3.0292 3.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1582 -116.1173 -117.5014 10.0673 6.4883 -2.1704

JOB |

Energies

Energy Value Units
SCF Done: -1619.76688091 Eh
Zero-point correction 0.233127 Eh
Thermal correction to Energy 0.251009 Eh
Thermal correction to Enthalpy 0.251953 Eh
Thermal correction to Gibbs Free Energy 0.187434 Eh
Sum of electronic and zero-point Energies -1619.533754 Eh
Sum of electronic and thermal Energies -1619.515872 Eh
Sum of electronic and thermal Enthalpies -1619.514928 Eh
Sum of electronic and thermal Free Energies -1619.579447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6193 2.4116 2.5830 3.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6262 -111.2620 -115.6830 11.7303 3.2359 -0.2568

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