GENERAL INFO

Title: 000255548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N3O
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: -514.547020970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4579 1.0879 2.7056 5.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3558 -66.9194 -70.9808 4.6437 13.4559 -1.9228

JOB |

Energies

Energy Value Units
SCF Done: -514.546997817 Eh
Zero-point correction 0.225548 Eh
Thermal correction to Energy 0.237266 Eh
Thermal correction to Enthalpy 0.238210 Eh
Thermal correction to Gibbs Free Energy 0.187196 Eh
Sum of electronic and zero-point Energies -514.321450 Eh
Sum of electronic and thermal Energies -514.309732 Eh
Sum of electronic and thermal Enthalpies -514.308788 Eh
Sum of electronic and thermal Free Energies -514.359801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8875 2.1184 0.0738 5.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4889 -65.5188 -66.1714 11.0435 0.4966 0.0409

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