GENERAL INFO

Title: 000186255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -546.740624105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5657 3.2452 0.0149 3.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2512 -53.9463 -64.8292 -6.6990 -2.1276 -0.2796

JOB |

Energies

Energy Value Units
SCF Done: -546.740613507 Eh
Zero-point correction 0.130797 Eh
Thermal correction to Energy 0.140591 Eh
Thermal correction to Enthalpy 0.141535 Eh
Thermal correction to Gibbs Free Energy 0.095187 Eh
Sum of electronic and zero-point Energies -546.609816 Eh
Sum of electronic and thermal Energies -546.600023 Eh
Sum of electronic and thermal Enthalpies -546.599079 Eh
Sum of electronic and thermal Free Energies -546.645427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6447 3.2059 0.0169 3.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1650 -54.4481 -64.6660 7.5413 0.0670 -0.0593

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