GENERAL INFO

Title: 000122034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92130
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: -696.476677710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5032 -0.5079 -0.0223 2.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1905 -92.5545 -88.3292 4.9238 -0.1842 -0.0285

JOB |

Energies

Energy Value Units
SCF Done: -696.476684418 Eh
Zero-point correction 0.180213 Eh
Thermal correction to Energy 0.192688 Eh
Thermal correction to Enthalpy 0.193632 Eh
Thermal correction to Gibbs Free Energy 0.141625 Eh
Sum of electronic and zero-point Energies -696.296472 Eh
Sum of electronic and thermal Energies -696.283997 Eh
Sum of electronic and thermal Enthalpies -696.283052 Eh
Sum of electronic and thermal Free Energies -696.335059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4921 0.5600 0.0010 2.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8330 -92.7637 -88.3309 -4.4440 -0.0072 0.0003

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