GENERAL INFO

Title: 000264615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162647
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: -645.138271259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2713 0.5109 0.5629 8.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7989 -62.2496 -77.7472 -2.1319 -0.9760 1.8441

JOB |

Energies

Energy Value Units
SCF Done: -645.138267776 Eh
Zero-point correction 0.175988 Eh
Thermal correction to Energy 0.188645 Eh
Thermal correction to Enthalpy 0.189589 Eh
Thermal correction to Gibbs Free Energy 0.136913 Eh
Sum of electronic and zero-point Energies -644.962280 Eh
Sum of electronic and thermal Energies -644.949623 Eh
Sum of electronic and thermal Enthalpies -644.948679 Eh
Sum of electronic and thermal Free Energies -645.001355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3042 -0.1806 0.0112 8.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2063 -62.2526 -78.0775 4.1510 -0.0356 0.0285

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