GENERAL INFO

Title: 000271348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172124
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: -855.016971145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4074 0.3227 0.3978 1.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0819 -111.0888 -114.6291 20.7790 18.7796 -5.9872

JOB |

Energies

Energy Value Units
SCF Done: -855.016934406 Eh
Zero-point correction 0.257642 Eh
Thermal correction to Energy 0.275775 Eh
Thermal correction to Enthalpy 0.276719 Eh
Thermal correction to Gibbs Free Energy 0.206112 Eh
Sum of electronic and zero-point Energies -854.759292 Eh
Sum of electronic and thermal Energies -854.741160 Eh
Sum of electronic and thermal Enthalpies -854.740215 Eh
Sum of electronic and thermal Free Energies -854.810823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4458 0.3884 -0.0382 1.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2269 -113.8051 -106.9378 -29.6994 -0.9222 1.4901

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