GENERAL INFO

Title: 000013931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 3
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: -855.109532302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 0.0035 0.5488 0.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7567 -108.8842 -99.9101 0.0288 0.0645 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -855.109542077 Eh
Zero-point correction 0.257795 Eh
Thermal correction to Energy 0.276269 Eh
Thermal correction to Enthalpy 0.277213 Eh
Thermal correction to Gibbs Free Energy 0.208415 Eh
Sum of electronic and zero-point Energies -854.851747 Eh
Sum of electronic and thermal Energies -854.833273 Eh
Sum of electronic and thermal Enthalpies -854.832329 Eh
Sum of electronic and thermal Free Energies -854.901127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 0.0041 0.5483 0.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7513 -108.8894 -99.9011 0.0108 0.0788 0.0260

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