GENERAL INFO

Title: 000020940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 O 2
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: -656.154207183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6857 -3.3697 0.0001 3.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9736 -67.3407 -74.0667 13.9993 0.0044 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -656.154203230 Eh
Zero-point correction 0.139299 Eh
Thermal correction to Energy 0.151900 Eh
Thermal correction to Enthalpy 0.152845 Eh
Thermal correction to Gibbs Free Energy 0.099926 Eh
Sum of electronic and zero-point Energies -656.014904 Eh
Sum of electronic and thermal Energies -656.002303 Eh
Sum of electronic and thermal Enthalpies -656.001359 Eh
Sum of electronic and thermal Free Energies -656.054278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0486 -3.6193 0.0001 3.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6824 -72.4365 -74.0659 14.3082 0.0027 -0.0008

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