GENERAL INFO

Title: 000011771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 6
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: -962.552314035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 -0.0682 0.0819 0.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3824 -114.8277 -108.9846 0.1408 2.5714 -1.9517

JOB |

Energies

Energy Value Units
SCF Done: -962.552310022 Eh
Zero-point correction 0.183330 Eh
Thermal correction to Energy 0.201233 Eh
Thermal correction to Enthalpy 0.202177 Eh
Thermal correction to Gibbs Free Energy 0.136462 Eh
Sum of electronic and zero-point Energies -962.368980 Eh
Sum of electronic and thermal Energies -962.351077 Eh
Sum of electronic and thermal Enthalpies -962.350133 Eh
Sum of electronic and thermal Free Energies -962.415848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0543 -0.0413 -0.0821 0.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2709 -114.9713 -108.9519 0.2751 3.1526 -0.5207

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