GENERAL INFO

Title: 000092289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -565.064363131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8054 -3.1083 0.0103 3.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6234 -85.5884 -69.9519 -13.2237 -0.0305 -0.0189

JOB |

Energies

Energy Value Units
SCF Done: -565.064350890 Eh
Zero-point correction 0.151097 Eh
Thermal correction to Energy 0.160886 Eh
Thermal correction to Enthalpy 0.161830 Eh
Thermal correction to Gibbs Free Energy 0.114825 Eh
Sum of electronic and zero-point Energies -564.913254 Eh
Sum of electronic and thermal Energies -564.903465 Eh
Sum of electronic and thermal Enthalpies -564.902521 Eh
Sum of electronic and thermal Free Energies -564.949526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6350 3.1475 0.0119 3.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3557 -87.4551 -69.9519 -11.3384 0.0030 0.0189

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