GENERAL INFO

Title: 000157065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 5 O 1
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: -696.395689368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4734 -0.4367 -0.1214 5.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7616 -94.1691 -86.0455 8.9781 -1.5308 -3.5874

JOB |

Energies

Energy Value Units
SCF Done: -696.395648629 Eh
Zero-point correction 0.178031 Eh
Thermal correction to Energy 0.191002 Eh
Thermal correction to Enthalpy 0.191946 Eh
Thermal correction to Gibbs Free Energy 0.136674 Eh
Sum of electronic and zero-point Energies -696.217617 Eh
Sum of electronic and thermal Energies -696.204647 Eh
Sum of electronic and thermal Enthalpies -696.203703 Eh
Sum of electronic and thermal Free Energies -696.258974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4801 0.1825 0.3170 5.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9585 -94.2666 -85.6600 6.2363 6.1227 -2.2943

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