GENERAL INFO

Title: 000269461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O3
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: -855.021493029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8832 6.3068 -0.0478 9.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5168 -101.9035 -106.6669 -3.2415 0.0220 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -855.021494145 Eh
Zero-point correction 0.257422 Eh
Thermal correction to Energy 0.274676 Eh
Thermal correction to Enthalpy 0.275620 Eh
Thermal correction to Gibbs Free Energy 0.209953 Eh
Sum of electronic and zero-point Energies -854.764072 Eh
Sum of electronic and thermal Energies -854.746818 Eh
Sum of electronic and thermal Enthalpies -854.745874 Eh
Sum of electronic and thermal Free Energies -854.811541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9113 6.2762 0.0029 9.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4567 -101.9189 -106.6668 2.0601 -0.0127 -0.0014

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