GENERAL INFO

Title: 000092893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -587.297434007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4332 2.7211 0.3582 4.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0366 -55.5359 -70.2321 2.5847 -2.0155 -4.5147

JOB |

Energies

Energy Value Units
SCF Done: -587.297419185 Eh
Zero-point correction 0.183118 Eh
Thermal correction to Energy 0.195504 Eh
Thermal correction to Enthalpy 0.196449 Eh
Thermal correction to Gibbs Free Energy 0.143685 Eh
Sum of electronic and zero-point Energies -587.114302 Eh
Sum of electronic and thermal Energies -587.101915 Eh
Sum of electronic and thermal Enthalpies -587.100971 Eh
Sum of electronic and thermal Free Energies -587.153734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8540 2.0225 -0.6146 4.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0796 -54.6731 -71.3890 4.1900 -2.2363 2.4690

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