GENERAL INFO

Title: 000012804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 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: -563.817177279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8070 -4.0971 -0.0001 5.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3148 -64.1053 -71.5582 16.7281 0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -563.817176735 Eh
Zero-point correction 0.128190 Eh
Thermal correction to Energy 0.137818 Eh
Thermal correction to Enthalpy 0.138762 Eh
Thermal correction to Gibbs Free Energy 0.092620 Eh
Sum of electronic and zero-point Energies -563.688986 Eh
Sum of electronic and thermal Energies -563.679359 Eh
Sum of electronic and thermal Enthalpies -563.678414 Eh
Sum of electronic and thermal Free Energies -563.724557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9508 -3.9588 0.0001 5.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7858 -65.7421 -71.5584 -16.1030 0.0007 0.0001

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