GENERAL INFO

Title: 000227474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O
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: -565.034814058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6140 -6.1953 -0.0006 6.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9201 -67.1718 -70.0283 10.0307 0.0013 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -565.034817091 Eh
Zero-point correction 0.150868 Eh
Thermal correction to Energy 0.161402 Eh
Thermal correction to Enthalpy 0.162346 Eh
Thermal correction to Gibbs Free Energy 0.114085 Eh
Sum of electronic and zero-point Energies -564.883950 Eh
Sum of electronic and thermal Energies -564.873416 Eh
Sum of electronic and thermal Enthalpies -564.872471 Eh
Sum of electronic and thermal Free Energies -564.920732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3613 -6.2958 0.0006 6.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5199 -69.2190 -70.0283 -10.7665 0.0015 0.0004

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