GENERAL INFO

Title: 000296547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189668
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: -696.459730581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8276 -0.1858 0.3380 2.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6276 -82.1296 -88.8913 -7.8635 0.4123 0.7031

JOB |

Energies

Energy Value Units
SCF Done: -696.459686932 Eh
Zero-point correction 0.180659 Eh
Thermal correction to Energy 0.193358 Eh
Thermal correction to Enthalpy 0.194302 Eh
Thermal correction to Gibbs Free Energy 0.141343 Eh
Sum of electronic and zero-point Energies -696.279028 Eh
Sum of electronic and thermal Energies -696.266329 Eh
Sum of electronic and thermal Enthalpies -696.265385 Eh
Sum of electronic and thermal Free Energies -696.318344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8401 -0.0488 0.2754 2.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4491 -83.3062 -88.6940 -8.0975 -0.5511 1.4665

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