GENERAL INFO

Title: 000156156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -658.286985054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2136 3.8229 -2.5521 5.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1294 -88.3689 -80.9189 15.3203 -7.9918 0.3563

JOB |

Energies

Energy Value Units
SCF Done: -658.286990355 Eh
Zero-point correction 0.170182 Eh
Thermal correction to Energy 0.182687 Eh
Thermal correction to Enthalpy 0.183631 Eh
Thermal correction to Gibbs Free Energy 0.130469 Eh
Sum of electronic and zero-point Energies -658.116809 Eh
Sum of electronic and thermal Energies -658.104304 Eh
Sum of electronic and thermal Enthalpies -658.103359 Eh
Sum of electronic and thermal Free Energies -658.156521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0809 -3.9149 -2.5243 5.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0964 -89.6497 -81.0611 14.6677 7.7766 -0.7637

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