GENERAL INFO

Title: 000036154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -590.599342736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3334 1.9120 3.4556 4.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1246 -78.7661 -83.3490 -8.5275 -6.0206 -2.8983

JOB |

Energies

Energy Value Units
SCF Done: -590.599327756 Eh
Zero-point correction 0.234797 Eh
Thermal correction to Energy 0.246829 Eh
Thermal correction to Enthalpy 0.247773 Eh
Thermal correction to Gibbs Free Energy 0.194533 Eh
Sum of electronic and zero-point Energies -590.364531 Eh
Sum of electronic and thermal Energies -590.352499 Eh
Sum of electronic and thermal Enthalpies -590.351554 Eh
Sum of electronic and thermal Free Energies -590.404795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3442 2.6248 2.9421 4.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7601 -80.1787 -82.1181 -9.9834 -4.4409 -3.7025

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