GENERAL INFO

Title: 000282317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N5O
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: -696.443321985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2653 6.5051 0.0003 6.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0090 -74.2134 -91.9970 6.2132 -0.0014 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -696.443319563 Eh
Zero-point correction 0.179878 Eh
Thermal correction to Energy 0.191811 Eh
Thermal correction to Enthalpy 0.192755 Eh
Thermal correction to Gibbs Free Energy 0.139781 Eh
Sum of electronic and zero-point Energies -696.263442 Eh
Sum of electronic and thermal Energies -696.251508 Eh
Sum of electronic and thermal Enthalpies -696.250564 Eh
Sum of electronic and thermal Free Energies -696.303538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2177 -6.5215 -0.0003 6.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7441 -74.5961 -91.9970 -6.1299 0.0014 0.0036

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