GENERAL INFO

Title: 000249437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O
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: -620.341516069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6473 -8.9220 -0.1069 12.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2431 -73.0618 -76.2562 -9.1546 0.3320 2.5034

JOB |

Energies

Energy Value Units
SCF Done: -620.341518443 Eh
Zero-point correction 0.166421 Eh
Thermal correction to Energy 0.179490 Eh
Thermal correction to Enthalpy 0.180434 Eh
Thermal correction to Gibbs Free Energy 0.126748 Eh
Sum of electronic and zero-point Energies -620.175098 Eh
Sum of electronic and thermal Energies -620.162029 Eh
Sum of electronic and thermal Enthalpies -620.161084 Eh
Sum of electronic and thermal Free Energies -620.214770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9364 8.6092 -0.6455 12.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9383 -74.5122 -76.8535 7.9465 -0.7352 2.8658

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