GENERAL INFO

Title: 000072181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 8 O 3
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: -1050.56438241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2491 -3.5623 -0.9285 10.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0797 -122.4803 -117.8670 -29.3195 -21.4557 8.9892

JOB |

Energies

Energy Value Units
SCF Done: -1050.56435482 Eh
Zero-point correction 0.240846 Eh
Thermal correction to Energy 0.260016 Eh
Thermal correction to Enthalpy 0.260960 Eh
Thermal correction to Gibbs Free Energy 0.190640 Eh
Sum of electronic and zero-point Energies -1050.323508 Eh
Sum of electronic and thermal Energies -1050.304339 Eh
Sum of electronic and thermal Enthalpies -1050.303394 Eh
Sum of electronic and thermal Free Energies -1050.373715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4682 2.5254 -1.6218 10.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7993 -114.2594 -123.7689 31.0472 -14.6403 -8.6309

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