GENERAL INFO

Title: 000168298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 3 O 2
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: -551.589004093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 1.5238 1.9086 2.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0605 -76.0987 -63.5720 -3.9487 7.1860 -0.6397

JOB |

Energies

Energy Value Units
SCF Done: -551.588988944 Eh
Zero-point correction 0.220528 Eh
Thermal correction to Energy 0.234713 Eh
Thermal correction to Enthalpy 0.235657 Eh
Thermal correction to Gibbs Free Energy 0.178381 Eh
Sum of electronic and zero-point Energies -551.368461 Eh
Sum of electronic and thermal Energies -551.354276 Eh
Sum of electronic and thermal Enthalpies -551.353332 Eh
Sum of electronic and thermal Free Energies -551.410608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0220 1.5773 -1.8647 2.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6611 -76.0917 -64.3384 3.6124 7.7048 0.3372

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