GENERAL INFO

Title: 000147277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 O 1
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: -629.946403961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8793 -0.8074 1.4007 4.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9701 -92.4264 -83.9999 6.7031 12.3039 2.0384

JOB |

Energies

Energy Value Units
SCF Done: -629.946407745 Eh
Zero-point correction 0.263058 Eh
Thermal correction to Energy 0.278529 Eh
Thermal correction to Enthalpy 0.279473 Eh
Thermal correction to Gibbs Free Energy 0.218478 Eh
Sum of electronic and zero-point Energies -629.683350 Eh
Sum of electronic and thermal Energies -629.667879 Eh
Sum of electronic and thermal Enthalpies -629.666934 Eh
Sum of electronic and thermal Free Energies -629.727929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8814 -0.2437 1.5927 4.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6947 -89.9299 -86.5092 10.6744 9.2628 4.3355

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