GENERAL INFO

Title: 000260350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O2
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: -665.810404732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2318 -2.7651 0.0176 4.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3026 -75.3807 -84.8957 -11.0884 -0.0487 0.0213

JOB |

Energies

Energy Value Units
SCF Done: -665.810398404 Eh
Zero-point correction 0.236744 Eh
Thermal correction to Energy 0.252612 Eh
Thermal correction to Enthalpy 0.253557 Eh
Thermal correction to Gibbs Free Energy 0.193370 Eh
Sum of electronic and zero-point Energies -665.573654 Eh
Sum of electronic and thermal Energies -665.557786 Eh
Sum of electronic and thermal Enthalpies -665.556842 Eh
Sum of electronic and thermal Free Energies -665.617028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5098 -2.4026 -0.0144 4.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6264 -73.4312 -84.8965 11.3577 -0.0538 -0.0321

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