GENERAL INFO

Title: 000219734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClN4O
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: -1176.61024175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5822 5.3759 1.0211 9.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8638 -85.3785 -106.4356 1.2818 1.7650 0.5639

JOB |

Energies

Energy Value Units
SCF Done: -1176.61022096 Eh
Zero-point correction 0.164962 Eh
Thermal correction to Energy 0.178336 Eh
Thermal correction to Enthalpy 0.179280 Eh
Thermal correction to Gibbs Free Energy 0.123462 Eh
Sum of electronic and zero-point Energies -1176.445259 Eh
Sum of electronic and thermal Energies -1176.431885 Eh
Sum of electronic and thermal Enthalpies -1176.430941 Eh
Sum of electronic and thermal Free Energies -1176.486759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4110 5.6441 0.8087 9.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1515 -85.3125 -106.4350 5.8068 1.8958 -0.1892

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