GENERAL INFO

Title: 000253610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O8
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: -1116.44152125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3075 2.4136 -0.9637 4.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7407 -132.7378 -116.7530 14.5107 10.7433 -5.9978

JOB |

Energies

Energy Value Units
SCF Done: -1116.44149213 Eh
Zero-point correction 0.257256 Eh
Thermal correction to Energy 0.279363 Eh
Thermal correction to Enthalpy 0.280307 Eh
Thermal correction to Gibbs Free Energy 0.201461 Eh
Sum of electronic and zero-point Energies -1116.184237 Eh
Sum of electronic and thermal Energies -1116.162129 Eh
Sum of electronic and thermal Enthalpies -1116.161185 Eh
Sum of electronic and thermal Free Energies -1116.240032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1908 -2.3874 -1.3477 4.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9336 -132.5253 -115.3196 15.7799 -8.0742 0.7798

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