GENERAL INFO

Title: 000269365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3O2
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: -705.006969855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7463 -3.2200 0.4274 3.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7645 -100.0286 -92.7335 0.2787 6.3578 -2.6515

JOB |

Energies

Energy Value Units
SCF Done: -705.006952202 Eh
Zero-point correction 0.265896 Eh
Thermal correction to Energy 0.282076 Eh
Thermal correction to Enthalpy 0.283020 Eh
Thermal correction to Gibbs Free Energy 0.220264 Eh
Sum of electronic and zero-point Energies -704.741056 Eh
Sum of electronic and thermal Energies -704.724876 Eh
Sum of electronic and thermal Enthalpies -704.723932 Eh
Sum of electronic and thermal Free Energies -704.786688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7128 -1.5584 -2.8584 3.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2265 -91.8789 -101.2830 -5.1821 1.7502 0.0046

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