GENERAL INFO

Title: 000196026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -893.234172816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7119 -0.6054 -3.5767 4.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2870 -106.6151 -118.1280 0.0250 10.8778 3.6707

JOB |

Energies

Energy Value Units
SCF Done: -893.234176480 Eh
Zero-point correction 0.268253 Eh
Thermal correction to Energy 0.285971 Eh
Thermal correction to Enthalpy 0.286916 Eh
Thermal correction to Gibbs Free Energy 0.220484 Eh
Sum of electronic and zero-point Energies -892.965923 Eh
Sum of electronic and thermal Energies -892.948205 Eh
Sum of electronic and thermal Enthalpies -892.947261 Eh
Sum of electronic and thermal Free Energies -893.013692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7747 0.2343 -3.5724 4.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3016 -114.7795 -110.7997 1.0747 7.2240 9.7363

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