GENERAL INFO

Title: 000209197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3
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: -472.596901981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4544 -0.4199 -1.5896 8.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0718 -72.5428 -65.4733 -5.1029 -7.1908 9.5004

JOB |

Energies

Energy Value Units
SCF Done: -472.596897028 Eh
Zero-point correction 0.133167 Eh
Thermal correction to Energy 0.143659 Eh
Thermal correction to Enthalpy 0.144603 Eh
Thermal correction to Gibbs Free Energy 0.095960 Eh
Sum of electronic and zero-point Energies -472.463730 Eh
Sum of electronic and thermal Energies -472.453238 Eh
Sum of electronic and thermal Enthalpies -472.452294 Eh
Sum of electronic and thermal Free Energies -472.500937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4114 -0.4258 -1.8017 8.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7074 -72.7547 -65.6202 -5.2637 -7.4804 9.2947

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