GENERAL INFO

Title: 000008393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -705.050754299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7761 -3.2385 -0.2413 4.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9659 -87.2617 -91.2886 6.7719 0.6808 0.3633

JOB |

Energies

Energy Value Units
SCF Done: -705.050757651 Eh
Zero-point correction 0.264121 Eh
Thermal correction to Energy 0.281742 Eh
Thermal correction to Enthalpy 0.282686 Eh
Thermal correction to Gibbs Free Energy 0.216375 Eh
Sum of electronic and zero-point Energies -704.786637 Eh
Sum of electronic and thermal Energies -704.769015 Eh
Sum of electronic and thermal Enthalpies -704.768071 Eh
Sum of electronic and thermal Free Energies -704.834383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5629 3.4796 0.0090 4.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4307 -86.5029 -91.3241 6.9667 -0.0032 -0.0207

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