GENERAL INFO

Title: 000128868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -817.006456491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7173 4.2157 -0.7370 6.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7607 -102.0521 -99.1486 -0.6914 -0.2378 -2.7701

JOB |

Energies

Energy Value Units
SCF Done: -817.006462124 Eh
Zero-point correction 0.251881 Eh
Thermal correction to Energy 0.269881 Eh
Thermal correction to Enthalpy 0.270825 Eh
Thermal correction to Gibbs Free Energy 0.203328 Eh
Sum of electronic and zero-point Energies -816.754581 Eh
Sum of electronic and thermal Energies -816.736581 Eh
Sum of electronic and thermal Enthalpies -816.735637 Eh
Sum of electronic and thermal Free Energies -816.803134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7382 4.2403 -0.3700 6.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7147 -102.0900 -99.3556 -1.0838 1.4816 -2.6124

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