GENERAL INFO

Title: 000218183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129644
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: -855.134285691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4285 -0.7294 0.2357 2.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1072 -87.2925 -108.4555 -20.4698 -0.0683 -1.0602

JOB |

Energies

Energy Value Units
SCF Done: -855.134268897 Eh
Zero-point correction 0.260695 Eh
Thermal correction to Energy 0.278580 Eh
Thermal correction to Enthalpy 0.279525 Eh
Thermal correction to Gibbs Free Energy 0.213561 Eh
Sum of electronic and zero-point Energies -854.873574 Eh
Sum of electronic and thermal Energies -854.855689 Eh
Sum of electronic and thermal Enthalpies -854.854744 Eh
Sum of electronic and thermal Free Energies -854.920708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5209 -0.3363 -0.1295 2.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9600 -93.8104 -108.3249 20.9567 0.7305 0.8158

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