GENERAL INFO

Title: 000272437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N3O4
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: -778.025375703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3567 -1.4790 0.4206 4.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3890 -91.9312 -86.1335 5.4530 -0.7779 14.2967

JOB |

Energies

Energy Value Units
SCF Done: -778.025386535 Eh
Zero-point correction 0.242226 Eh
Thermal correction to Energy 0.258445 Eh
Thermal correction to Enthalpy 0.259389 Eh
Thermal correction to Gibbs Free Energy 0.198127 Eh
Sum of electronic and zero-point Energies -777.783161 Eh
Sum of electronic and thermal Energies -777.766942 Eh
Sum of electronic and thermal Enthalpies -777.765998 Eh
Sum of electronic and thermal Free Energies -777.827260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8256 3.9169 1.6341 4.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5717 -89.7447 -89.0056 -8.1911 6.7710 -11.5390

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