GENERAL INFO

Title: 000187564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1041.33032637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1464 -8.1875 0.9377 8.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7633 -130.7703 -102.1963 -24.5821 2.9427 -8.1542

JOB |

Energies

Energy Value Units
SCF Done: -1041.33036269 Eh
Zero-point correction 0.241037 Eh
Thermal correction to Energy 0.261080 Eh
Thermal correction to Enthalpy 0.262024 Eh
Thermal correction to Gibbs Free Energy 0.190750 Eh
Sum of electronic and zero-point Energies -1041.089326 Eh
Sum of electronic and thermal Energies -1041.069282 Eh
Sum of electronic and thermal Enthalpies -1041.068338 Eh
Sum of electronic and thermal Free Energies -1041.139612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0560 7.1501 1.2878 8.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6819 -107.0697 -109.2840 23.9750 0.2015 -5.2456

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