GENERAL INFO

Title: 000043466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 3 O 3
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: -704.080982831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3608 -1.8247 3.9854 4.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1598 -79.4230 -86.6003 0.9824 2.9928 -0.8647

JOB |

Energies

Energy Value Units
SCF Done: -704.080999043 Eh
Zero-point correction 0.257641 Eh
Thermal correction to Energy 0.274807 Eh
Thermal correction to Enthalpy 0.275751 Eh
Thermal correction to Gibbs Free Energy 0.208839 Eh
Sum of electronic and zero-point Energies -703.823358 Eh
Sum of electronic and thermal Energies -703.806192 Eh
Sum of electronic and thermal Enthalpies -703.805248 Eh
Sum of electronic and thermal Free Energies -703.872160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3619 -1.6909 -4.0436 4.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2674 -79.5205 -86.8814 -1.1496 2.7615 0.9671

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