GENERAL INFO

Title: 000249091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O
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: -566.272354180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1698 9.7955 0.4900 10.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1545 -70.7537 -72.4347 -12.5359 0.2633 1.4132

JOB |

Energies

Energy Value Units
SCF Done: -566.272347482 Eh
Zero-point correction 0.175815 Eh
Thermal correction to Energy 0.186637 Eh
Thermal correction to Enthalpy 0.187581 Eh
Thermal correction to Gibbs Free Energy 0.139882 Eh
Sum of electronic and zero-point Energies -566.096533 Eh
Sum of electronic and thermal Energies -566.085711 Eh
Sum of electronic and thermal Enthalpies -566.084766 Eh
Sum of electronic and thermal Free Energies -566.132465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6982 -9.8886 -0.4809 10.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1221 -73.1052 -72.4222 12.2815 -0.0691 1.6194

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