GENERAL INFO

Title: 000028356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -590.983412222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7712 -0.7749 1.4751 1.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1599 -65.6939 -68.6920 14.8195 -4.7133 2.7671

JOB |

Energies

Energy Value Units
SCF Done: -590.983410471 Eh
Zero-point correction 0.245658 Eh
Thermal correction to Energy 0.260080 Eh
Thermal correction to Enthalpy 0.261024 Eh
Thermal correction to Gibbs Free Energy 0.204358 Eh
Sum of electronic and zero-point Energies -590.737752 Eh
Sum of electronic and thermal Energies -590.723331 Eh
Sum of electronic and thermal Enthalpies -590.722387 Eh
Sum of electronic and thermal Free Energies -590.779053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5593 -0.6432 -1.7616 1.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7980 -64.6319 -70.0198 -13.6821 -6.6149 -2.4516

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