GENERAL INFO

Title: 000054147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 O 2
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: -663.375817121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0891 1.2619 0.0366 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3630 -84.3309 -84.2568 9.8905 0.8526 -0.2057

JOB |

Energies

Energy Value Units
SCF Done: -663.375810004 Eh
Zero-point correction 0.195363 Eh
Thermal correction to Energy 0.208093 Eh
Thermal correction to Enthalpy 0.209037 Eh
Thermal correction to Gibbs Free Energy 0.154585 Eh
Sum of electronic and zero-point Energies -663.180447 Eh
Sum of electronic and thermal Energies -663.167717 Eh
Sum of electronic and thermal Enthalpies -663.166773 Eh
Sum of electronic and thermal Free Energies -663.221225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0871 -1.2628 -0.0573 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5561 -84.3508 -84.2208 10.0012 -0.5339 0.1037

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