GENERAL INFO

Title: 000269502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163583
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: -645.182411613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9144 -3.9161 1.7427 5.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8641 -64.1351 -80.5876 0.9474 2.8677 -2.6370

JOB |

Energies

Energy Value Units
SCF Done: -645.182444446 Eh
Zero-point correction 0.176000 Eh
Thermal correction to Energy 0.188698 Eh
Thermal correction to Enthalpy 0.189642 Eh
Thermal correction to Gibbs Free Energy 0.136703 Eh
Sum of electronic and zero-point Energies -645.006444 Eh
Sum of electronic and thermal Energies -644.993747 Eh
Sum of electronic and thermal Enthalpies -644.992802 Eh
Sum of electronic and thermal Free Energies -645.045741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4698 3.5841 0.9346 5.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3700 -65.0723 -80.2026 2.7304 -2.8613 1.3223

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