GENERAL INFO

Title: 000270383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173055
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: -855.075271186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2436 -4.1358 0.6770 11.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1139 -103.7005 -106.0255 -4.1212 -1.3978 -1.7771

JOB |

Energies

Energy Value Units
SCF Done: -855.075209878 Eh
Zero-point correction 0.263293 Eh
Thermal correction to Energy 0.279391 Eh
Thermal correction to Enthalpy 0.280335 Eh
Thermal correction to Gibbs Free Energy 0.217176 Eh
Sum of electronic and zero-point Energies -854.811917 Eh
Sum of electronic and thermal Energies -854.795819 Eh
Sum of electronic and thermal Enthalpies -854.794875 Eh
Sum of electronic and thermal Free Energies -854.858034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2614 4.0782 -0.7582 11.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8913 -103.6108 -106.2794 3.8062 2.0877 -1.9082

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