GENERAL INFO

Title: 000149742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -946.271287934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 -0.8353 0.0151 0.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5523 -122.1793 -116.0152 0.0857 19.2576 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -946.271269913 Eh
Zero-point correction 0.253826 Eh
Thermal correction to Energy 0.270327 Eh
Thermal correction to Enthalpy 0.271272 Eh
Thermal correction to Gibbs Free Energy 0.209044 Eh
Sum of electronic and zero-point Energies -946.017444 Eh
Sum of electronic and thermal Energies -946.000942 Eh
Sum of electronic and thermal Enthalpies -945.999998 Eh
Sum of electronic and thermal Free Energies -946.062226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -0.8352 -0.0143 0.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6982 -122.2084 -116.8703 0.0300 18.0355 0.0278

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