GENERAL INFO

Title: 000096298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 4
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: -988.523030880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2155 1.5442 -0.0012 6.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2853 -70.1396 -89.1322 12.8746 -0.0041 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -988.523027551 Eh
Zero-point correction 0.164144 Eh
Thermal correction to Energy 0.176279 Eh
Thermal correction to Enthalpy 0.177223 Eh
Thermal correction to Gibbs Free Energy 0.124644 Eh
Sum of electronic and zero-point Energies -988.358883 Eh
Sum of electronic and thermal Energies -988.346748 Eh
Sum of electronic and thermal Enthalpies -988.345804 Eh
Sum of electronic and thermal Free Energies -988.398384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1837 -1.6676 0.0012 6.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8355 -69.9580 -89.1322 -12.9940 0.0060 -0.0007

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