GENERAL INFO

Title: 000002105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 O 4
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: -699.570357415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0993 -2.0252 2.0276 3.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8638 -65.4037 -78.3851 -12.4178 7.8657 6.9604

JOB |

Energies

Energy Value Units
SCF Done: -699.570357119 Eh
Zero-point correction 0.184268 Eh
Thermal correction to Energy 0.198964 Eh
Thermal correction to Enthalpy 0.199908 Eh
Thermal correction to Gibbs Free Energy 0.139477 Eh
Sum of electronic and zero-point Energies -699.386089 Eh
Sum of electronic and thermal Energies -699.371393 Eh
Sum of electronic and thermal Enthalpies -699.370449 Eh
Sum of electronic and thermal Free Energies -699.430881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1905 -2.0468 -1.9056 3.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2240 -65.6677 -79.0465 11.9474 7.1375 -7.7613

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