GENERAL INFO

Title: 000266154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166061
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: -645.141494452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1529 -2.1346 4.0980 9.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7095 -72.9361 -78.1820 3.1785 -4.4436 0.1191

JOB |

Energies

Energy Value Units
SCF Done: -645.141518913 Eh
Zero-point correction 0.176851 Eh
Thermal correction to Energy 0.189056 Eh
Thermal correction to Enthalpy 0.190001 Eh
Thermal correction to Gibbs Free Energy 0.137334 Eh
Sum of electronic and zero-point Energies -644.964667 Eh
Sum of electronic and thermal Energies -644.952463 Eh
Sum of electronic and thermal Enthalpies -644.951518 Eh
Sum of electronic and thermal Free Energies -645.004185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4020 4.1140 -0.5513 9.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0976 -74.9567 -75.8630 -5.9818 3.0118 2.9535

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