GENERAL INFO

Title: 000221367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N3O2
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: -628.873252114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9073 2.0081 -2.7579 3.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0947 -80.8132 -79.1113 12.5467 11.9958 -4.2515

JOB |

Energies

Energy Value Units
SCF Done: -628.873313010 Eh
Zero-point correction 0.256845 Eh
Thermal correction to Energy 0.270798 Eh
Thermal correction to Enthalpy 0.271742 Eh
Thermal correction to Gibbs Free Energy 0.216967 Eh
Sum of electronic and zero-point Energies -628.616468 Eh
Sum of electronic and thermal Energies -628.602515 Eh
Sum of electronic and thermal Enthalpies -628.601571 Eh
Sum of electronic and thermal Free Energies -628.656346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0148 -1.1930 3.1298 3.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6271 -83.6522 -77.0500 -15.1024 -8.3388 -2.9886

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