GENERAL INFO

Title: 000245519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N3O2
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: -589.718257455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9847 -3.8606 -1.4259 4.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7659 -75.9832 -76.1513 -8.6346 22.5249 -0.0200

JOB |

Energies

Energy Value Units
SCF Done: -589.718277309 Eh
Zero-point correction 0.227592 Eh
Thermal correction to Energy 0.241980 Eh
Thermal correction to Enthalpy 0.242924 Eh
Thermal correction to Gibbs Free Energy 0.183487 Eh
Sum of electronic and zero-point Energies -589.490686 Eh
Sum of electronic and thermal Energies -589.476298 Eh
Sum of electronic and thermal Enthalpies -589.475353 Eh
Sum of electronic and thermal Free Energies -589.534790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0633 1.9012 -3.6059 4.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3724 -73.5621 -75.9125 -22.9694 -11.1958 2.2272

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