GENERAL INFO

Title: 000233921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138388
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: -645.191111463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4551 -1.7867 0.6692 4.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5234 -81.4526 -78.3549 20.3350 -6.0122 1.8094

JOB |

Energies

Energy Value Units
SCF Done: -645.191102666 Eh
Zero-point correction 0.175427 Eh
Thermal correction to Energy 0.188531 Eh
Thermal correction to Enthalpy 0.189475 Eh
Thermal correction to Gibbs Free Energy 0.134144 Eh
Sum of electronic and zero-point Energies -645.015675 Eh
Sum of electronic and thermal Energies -645.002572 Eh
Sum of electronic and thermal Enthalpies -645.001628 Eh
Sum of electronic and thermal Free Energies -645.056958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5948 1.5403 0.0143 4.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6133 -78.7990 -77.6069 22.8796 -0.0429 0.0119

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