GENERAL INFO

Title: 000036129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23990
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: -629.843564886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4837 0.4891 -3.0609 3.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4244 -80.0630 -86.7400 0.7688 -7.9371 3.7832

JOB |

Energies

Energy Value Units
SCF Done: -629.843518384 Eh
Zero-point correction 0.262944 Eh
Thermal correction to Energy 0.276660 Eh
Thermal correction to Enthalpy 0.277604 Eh
Thermal correction to Gibbs Free Energy 0.221137 Eh
Sum of electronic and zero-point Energies -629.580574 Eh
Sum of electronic and thermal Energies -629.566859 Eh
Sum of electronic and thermal Enthalpies -629.565914 Eh
Sum of electronic and thermal Free Energies -629.622382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3634 0.0832 3.1915 3.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2240 -78.9810 -89.2852 0.0777 -8.4501 -2.9929

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