GENERAL INFO

Title: 000031607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 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: -964.819709704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4889 -0.8204 -2.7700 3.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3942 -107.4237 -111.5572 -18.1426 7.2291 -5.4788

JOB |

Energies

Energy Value Units
SCF Done: -964.819676994 Eh
Zero-point correction 0.214449 Eh
Thermal correction to Energy 0.232781 Eh
Thermal correction to Enthalpy 0.233725 Eh
Thermal correction to Gibbs Free Energy 0.166762 Eh
Sum of electronic and zero-point Energies -964.605228 Eh
Sum of electronic and thermal Energies -964.586896 Eh
Sum of electronic and thermal Enthalpies -964.585952 Eh
Sum of electronic and thermal Free Energies -964.652915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1601 -0.6330 2.9696 3.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4177 -105.2951 -111.5888 16.8527 4.1130 7.3905

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