GENERAL INFO

Title: 000104994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 5
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: -542.791330164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2754 2.1085 0.0001 3.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5193 -66.0989 -71.1032 -20.0125 -0.0004 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -542.791341593 Eh
Zero-point correction 0.120710 Eh
Thermal correction to Energy 0.128429 Eh
Thermal correction to Enthalpy 0.129373 Eh
Thermal correction to Gibbs Free Energy 0.087959 Eh
Sum of electronic and zero-point Energies -542.670632 Eh
Sum of electronic and thermal Energies -542.662912 Eh
Sum of electronic and thermal Enthalpies -542.661968 Eh
Sum of electronic and thermal Free Energies -542.703383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1738 -2.2130 -0.0001 3.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7054 -68.0666 -71.1035 19.8797 0.0003 0.0009

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