GENERAL INFO

Title: 000100804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 4
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: -930.225098457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3457 -0.4149 1.1791 3.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4695 -102.7342 -110.0084 -7.5480 -22.7401 7.1061

JOB |

Energies

Energy Value Units
SCF Done: -930.225074791 Eh
Zero-point correction 0.260690 Eh
Thermal correction to Energy 0.280769 Eh
Thermal correction to Enthalpy 0.281714 Eh
Thermal correction to Gibbs Free Energy 0.208520 Eh
Sum of electronic and zero-point Energies -929.964385 Eh
Sum of electronic and thermal Energies -929.944305 Eh
Sum of electronic and thermal Enthalpies -929.943361 Eh
Sum of electronic and thermal Free Energies -930.016555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3815 -0.4526 1.0567 3.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3674 -104.3142 -111.7157 -21.6020 7.1947 6.1244

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