GENERAL INFO

Title: 000284937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179533
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: -855.062332485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3977 -6.5605 -1.2475 6.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4861 -96.7130 -114.2075 -14.7924 -15.9267 1.8103

JOB |

Energies

Energy Value Units
SCF Done: -855.062327526 Eh
Zero-point correction 0.260621 Eh
Thermal correction to Energy 0.277584 Eh
Thermal correction to Enthalpy 0.278529 Eh
Thermal correction to Gibbs Free Energy 0.213246 Eh
Sum of electronic and zero-point Energies -854.801707 Eh
Sum of electronic and thermal Energies -854.784743 Eh
Sum of electronic and thermal Enthalpies -854.783799 Eh
Sum of electronic and thermal Free Energies -854.849082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9374 6.0460 -2.4984 6.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7344 -100.6000 -113.4583 -8.7914 17.7690 -3.4666

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