GENERAL INFO

Title: 000297412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N3O
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: -513.284507409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4067 4.1774 -3.1035 6.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5795 -64.9390 -67.5273 3.8268 -0.8875 -1.2889

JOB |

Energies

Energy Value Units
SCF Done: -513.284533620 Eh
Zero-point correction 0.198205 Eh
Thermal correction to Energy 0.211073 Eh
Thermal correction to Enthalpy 0.212017 Eh
Thermal correction to Gibbs Free Energy 0.157838 Eh
Sum of electronic and zero-point Energies -513.086329 Eh
Sum of electronic and thermal Energies -513.073461 Eh
Sum of electronic and thermal Enthalpies -513.072517 Eh
Sum of electronic and thermal Free Energies -513.126696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5251 -5.1188 -0.2377 6.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4727 -64.9240 -68.0397 -4.8062 -1.2072 -0.3684

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