GENERAL INFO

Title: 000247074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N3O3
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: -664.795983642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1798 -1.2421 -3.2945 3.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9850 -74.5885 -89.3078 -8.5468 -13.5074 2.3560

JOB |

Energies

Energy Value Units
SCF Done: -664.795973329 Eh
Zero-point correction 0.228292 Eh
Thermal correction to Energy 0.244648 Eh
Thermal correction to Enthalpy 0.245593 Eh
Thermal correction to Gibbs Free Energy 0.183080 Eh
Sum of electronic and zero-point Energies -664.567681 Eh
Sum of electronic and thermal Energies -664.551325 Eh
Sum of electronic and thermal Enthalpies -664.550381 Eh
Sum of electronic and thermal Free Energies -664.612893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5556 3.0542 2.0375 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8404 -76.9309 -80.0137 16.9143 11.6625 -1.1072

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