GENERAL INFO

Title: 000044195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -928.992096715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1591 1.3143 -0.6787 2.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4703 -94.5300 -106.1953 12.4884 0.9825 -2.3789

JOB |

Energies

Energy Value Units
SCF Done: -928.992110996 Eh
Zero-point correction 0.241787 Eh
Thermal correction to Energy 0.259234 Eh
Thermal correction to Enthalpy 0.260178 Eh
Thermal correction to Gibbs Free Energy 0.196017 Eh
Sum of electronic and zero-point Energies -928.750324 Eh
Sum of electronic and thermal Energies -928.732877 Eh
Sum of electronic and thermal Enthalpies -928.731933 Eh
Sum of electronic and thermal Free Energies -928.796094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2131 -1.1853 0.7393 2.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8190 -93.3429 -106.1489 -9.3807 0.0085 -2.3437

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