GENERAL INFO

Title: 000111540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 7
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: -1078.21072423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2231 -5.1571 1.8350 10.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1894 -139.1000 -105.1742 -10.8705 -3.1231 1.6758

JOB |

Energies

Energy Value Units
SCF Done: -1078.21075452 Eh
Zero-point correction 0.240173 Eh
Thermal correction to Energy 0.260315 Eh
Thermal correction to Enthalpy 0.261259 Eh
Thermal correction to Gibbs Free Energy 0.189942 Eh
Sum of electronic and zero-point Energies -1077.970581 Eh
Sum of electronic and thermal Energies -1077.950439 Eh
Sum of electronic and thermal Enthalpies -1077.949495 Eh
Sum of electronic and thermal Free Energies -1078.020812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6186 -4.7200 -0.4720 10.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9946 -137.9430 -106.8347 -9.1860 -3.6278 -8.7623

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