GENERAL INFO

Title: 000236647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N3O3
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: -781.407227802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7390 3.8472 3.7140 5.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6443 -97.7761 -97.3317 12.5550 2.5969 -2.1980

JOB |

Energies

Energy Value Units
SCF Done: -781.407152686 Eh
Zero-point correction 0.294231 Eh
Thermal correction to Energy 0.310962 Eh
Thermal correction to Enthalpy 0.311907 Eh
Thermal correction to Gibbs Free Energy 0.248350 Eh
Sum of electronic and zero-point Energies -781.112922 Eh
Sum of electronic and thermal Energies -781.096190 Eh
Sum of electronic and thermal Enthalpies -781.095246 Eh
Sum of electronic and thermal Free Energies -781.158802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2589 -5.4377 -0.6838 5.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4015 -102.3579 -95.6856 -11.3041 5.1144 0.7582

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