GENERAL INFO

Title: 000128824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 5
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: -1021.43319548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1315 4.0070 -0.9154 7.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9237 -119.1815 -131.1001 22.5724 -15.3615 6.2783

JOB |

Energies

Energy Value Units
SCF Done: -1021.43313476 Eh
Zero-point correction 0.259124 Eh
Thermal correction to Energy 0.276877 Eh
Thermal correction to Enthalpy 0.277821 Eh
Thermal correction to Gibbs Free Energy 0.212812 Eh
Sum of electronic and zero-point Energies -1021.174010 Eh
Sum of electronic and thermal Energies -1021.156258 Eh
Sum of electronic and thermal Enthalpies -1021.155314 Eh
Sum of electronic and thermal Free Energies -1021.220323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9210 -3.5712 -2.5844 7.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0424 -118.5650 -130.8097 8.3270 27.6017 0.3806

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