GENERAL INFO

Title: 000218593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2N4O2
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: -1713.59065816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4260 -0.2975 -1.6313 2.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5115 -132.1461 -120.6235 -2.0297 4.2822 3.7624

JOB |

Energies

Energy Value Units
SCF Done: -1713.59066619 Eh
Zero-point correction 0.204487 Eh
Thermal correction to Energy 0.222417 Eh
Thermal correction to Enthalpy 0.223361 Eh
Thermal correction to Gibbs Free Energy 0.157215 Eh
Sum of electronic and zero-point Energies -1713.386180 Eh
Sum of electronic and thermal Energies -1713.368249 Eh
Sum of electronic and thermal Enthalpies -1713.367305 Eh
Sum of electronic and thermal Free Energies -1713.433451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5734 0.1613 -1.5110 2.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7368 -131.7672 -121.2720 -2.6620 -4.8638 -3.5149

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