GENERAL INFO

Title: 000242931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N3O2
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: -666.952587230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0064 -4.8134 1.2210 5.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7538 -100.9640 -85.5544 -14.8044 12.2888 12.5793

JOB |

Energies

Energy Value Units
SCF Done: -666.952521113 Eh
Zero-point correction 0.260581 Eh
Thermal correction to Energy 0.275546 Eh
Thermal correction to Enthalpy 0.276490 Eh
Thermal correction to Gibbs Free Energy 0.217769 Eh
Sum of electronic and zero-point Energies -666.691940 Eh
Sum of electronic and thermal Energies -666.676975 Eh
Sum of electronic and thermal Enthalpies -666.676031 Eh
Sum of electronic and thermal Free Energies -666.734752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9541 -4.3568 -1.6948 5.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7511 -95.6873 -79.4422 -20.5273 1.6048 -1.8660

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