GENERAL INFO

Title: 000228106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O4
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: -930.213804121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0833 -1.6581 -1.3699 2.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5056 -105.9858 -113.3210 -11.1105 5.3173 2.2101

JOB |

Energies

Energy Value Units
SCF Done: -930.213737806 Eh
Zero-point correction 0.264311 Eh
Thermal correction to Energy 0.282253 Eh
Thermal correction to Enthalpy 0.283198 Eh
Thermal correction to Gibbs Free Energy 0.216379 Eh
Sum of electronic and zero-point Energies -929.949426 Eh
Sum of electronic and thermal Energies -929.931484 Eh
Sum of electronic and thermal Enthalpies -929.930540 Eh
Sum of electronic and thermal Free Energies -929.997359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7495 -2.0955 0.9198 2.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1373 -109.7277 -114.0618 -0.0760 9.5890 -2.8396

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