GENERAL INFO

Title: 000232583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N3O3
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: -702.897461876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3713 1.0088 7.0909 7.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2714 -82.9269 -85.9067 -5.9558 11.6220 -1.6030

JOB |

Energies

Energy Value Units
SCF Done: -702.897511591 Eh
Zero-point correction 0.238608 Eh
Thermal correction to Energy 0.253418 Eh
Thermal correction to Enthalpy 0.254362 Eh
Thermal correction to Gibbs Free Energy 0.194364 Eh
Sum of electronic and zero-point Energies -702.658903 Eh
Sum of electronic and thermal Energies -702.644094 Eh
Sum of electronic and thermal Enthalpies -702.643150 Eh
Sum of electronic and thermal Free Energies -702.703148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3507 -4.7069 -5.3999 7.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7273 -83.0539 -86.0401 -1.7655 -13.7950 -0.2886

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