GENERAL INFO

Title: 000269248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O3
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: -775.339183888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5194 -0.1581 0.3464 3.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3137 -84.8089 -91.2705 5.0067 -1.4937 -0.3609

JOB |

Energies

Energy Value Units
SCF Done: -775.339164580 Eh
Zero-point correction 0.181601 Eh
Thermal correction to Energy 0.195276 Eh
Thermal correction to Enthalpy 0.196220 Eh
Thermal correction to Gibbs Free Energy 0.140098 Eh
Sum of electronic and zero-point Energies -775.157563 Eh
Sum of electronic and thermal Energies -775.143889 Eh
Sum of electronic and thermal Enthalpies -775.142944 Eh
Sum of electronic and thermal Free Energies -775.199067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5222 -0.1659 0.3144 3.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3711 -84.7934 -91.2880 4.5434 -2.1176 -0.6596

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