GENERAL INFO

Title: 000220480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O3
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: -700.516619109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0858 1.9528 -0.0797 3.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9441 -99.7318 -82.0579 -17.6660 0.7833 0.7424

JOB |

Energies

Energy Value Units
SCF Done: -700.516618191 Eh
Zero-point correction 0.190389 Eh
Thermal correction to Energy 0.206168 Eh
Thermal correction to Enthalpy 0.207112 Eh
Thermal correction to Gibbs Free Energy 0.145347 Eh
Sum of electronic and zero-point Energies -700.326230 Eh
Sum of electronic and thermal Energies -700.310450 Eh
Sum of electronic and thermal Enthalpies -700.309506 Eh
Sum of electronic and thermal Free Energies -700.371271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1215 1.8970 0.0057 3.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3429 -100.3545 -82.0269 -16.7188 -0.0040 0.0077

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