GENERAL INFO

Title: 000154446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 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: -548.937912162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5620 -1.7975 1.9649 3.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3866 -75.1763 -63.2262 -2.8649 4.5822 -2.9962

JOB |

Energies

Energy Value Units
SCF Done: -548.937917265 Eh
Zero-point correction 0.160428 Eh
Thermal correction to Energy 0.171560 Eh
Thermal correction to Enthalpy 0.172504 Eh
Thermal correction to Gibbs Free Energy 0.122158 Eh
Sum of electronic and zero-point Energies -548.777489 Eh
Sum of electronic and thermal Energies -548.766358 Eh
Sum of electronic and thermal Enthalpies -548.765413 Eh
Sum of electronic and thermal Free Energies -548.815759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1054 -2.5379 -1.6681 3.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3469 -75.8606 -63.7889 2.1973 4.8501 3.2856

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