GENERAL INFO

Title: 000251387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O2
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: -587.359040240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5981 -4.8366 -0.2262 6.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6459 -73.4303 -72.2387 -11.4969 -0.4533 0.0294

JOB |

Energies

Energy Value Units
SCF Done: -587.359044619 Eh
Zero-point correction 0.183363 Eh
Thermal correction to Energy 0.195886 Eh
Thermal correction to Enthalpy 0.196830 Eh
Thermal correction to Gibbs Free Energy 0.145620 Eh
Sum of electronic and zero-point Energies -587.175682 Eh
Sum of electronic and thermal Energies -587.163158 Eh
Sum of electronic and thermal Enthalpies -587.162214 Eh
Sum of electronic and thermal Free Energies -587.213425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1301 -2.6473 -0.0083 6.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9890 -80.4277 -72.2421 4.6699 0.0057 0.0193

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