GENERAL INFO

Title: 000263643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O3
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: -645.279974198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6516 -1.4488 -1.9714 2.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0365 -77.4597 -78.1767 2.8020 4.7836 4.0346

JOB |

Energies

Energy Value Units
SCF Done: -645.279970198 Eh
Zero-point correction 0.175965 Eh
Thermal correction to Energy 0.188863 Eh
Thermal correction to Enthalpy 0.189808 Eh
Thermal correction to Gibbs Free Energy 0.136777 Eh
Sum of electronic and zero-point Energies -645.104006 Eh
Sum of electronic and thermal Energies -645.091107 Eh
Sum of electronic and thermal Enthalpies -645.090163 Eh
Sum of electronic and thermal Free Energies -645.143194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5954 -1.3985 2.0244 2.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9428 -78.5844 -77.8540 -2.0466 5.4236 -3.3172

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