GENERAL INFO

Title: 000296897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3O
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: -629.896299383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3460 5.8044 0.7085 6.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6845 -85.3151 -85.8410 -14.5104 0.3648 -0.2040

JOB |

Energies

Energy Value Units
SCF Done: -629.896270775 Eh
Zero-point correction 0.263783 Eh
Thermal correction to Energy 0.277996 Eh
Thermal correction to Enthalpy 0.278941 Eh
Thermal correction to Gibbs Free Energy 0.221311 Eh
Sum of electronic and zero-point Energies -629.632488 Eh
Sum of electronic and thermal Energies -629.618274 Eh
Sum of electronic and thermal Enthalpies -629.617330 Eh
Sum of electronic and thermal Free Energies -629.674960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3633 5.8343 0.3226 6.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4864 -85.6992 -86.0318 14.0414 2.0085 -0.7217

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