GENERAL INFO

Title: 000100692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -925.814658022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9415 0.5863 -1.6041 2.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8057 -99.2289 -95.7791 -8.7208 -1.6466 2.3886

JOB |

Energies

Energy Value Units
SCF Done: -925.814707197 Eh
Zero-point correction 0.205523 Eh
Thermal correction to Energy 0.221060 Eh
Thermal correction to Enthalpy 0.222004 Eh
Thermal correction to Gibbs Free Energy 0.161752 Eh
Sum of electronic and zero-point Energies -925.609184 Eh
Sum of electronic and thermal Energies -925.593647 Eh
Sum of electronic and thermal Enthalpies -925.592703 Eh
Sum of electronic and thermal Free Energies -925.652956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2012 0.5512 -1.2392 2.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1704 -98.0390 -95.6742 -2.7553 -6.9633 1.5739

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