GENERAL INFO

Title: 000253663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O2
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: -626.605917148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0793 -3.5342 0.6735 5.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8971 -76.0079 -81.5643 -0.6166 -2.0387 -0.1845

JOB |

Energies

Energy Value Units
SCF Done: -626.605853100 Eh
Zero-point correction 0.212856 Eh
Thermal correction to Energy 0.226110 Eh
Thermal correction to Enthalpy 0.227054 Eh
Thermal correction to Gibbs Free Energy 0.171750 Eh
Sum of electronic and zero-point Energies -626.392997 Eh
Sum of electronic and thermal Energies -626.379743 Eh
Sum of electronic and thermal Enthalpies -626.378799 Eh
Sum of electronic and thermal Free Energies -626.434103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4375 -2.3273 2.1161 5.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2369 -79.2861 -77.6365 -1.9485 -0.9422 -2.7042

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