GENERAL INFO

Title: 000161583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 O 5
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: -945.330451713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5890 -4.7764 -3.1736 6.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7781 -109.1370 -105.0807 -0.8140 8.4647 10.4876

JOB |

Energies

Energy Value Units
SCF Done: -945.330429663 Eh
Zero-point correction 0.246376 Eh
Thermal correction to Energy 0.262927 Eh
Thermal correction to Enthalpy 0.263871 Eh
Thermal correction to Gibbs Free Energy 0.201755 Eh
Sum of electronic and zero-point Energies -945.084053 Eh
Sum of electronic and thermal Energies -945.067503 Eh
Sum of electronic and thermal Enthalpies -945.066558 Eh
Sum of electronic and thermal Free Energies -945.128674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8673 4.5480 3.2683 6.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6055 -110.3263 -104.2199 0.5200 -7.9741 10.5065

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