GENERAL INFO

Title: 000261879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168854
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: -514.551739268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3538 2.2657 0.8972 3.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0460 -67.1107 -67.3752 0.9604 1.9442 -1.3791

JOB |

Energies

Energy Value Units
SCF Done: -514.551533362 Eh
Zero-point correction 0.226393 Eh
Thermal correction to Energy 0.238349 Eh
Thermal correction to Enthalpy 0.239293 Eh
Thermal correction to Gibbs Free Energy 0.187910 Eh
Sum of electronic and zero-point Energies -514.325140 Eh
Sum of electronic and thermal Energies -514.313184 Eh
Sum of electronic and thermal Enthalpies -514.312240 Eh
Sum of electronic and thermal Free Energies -514.363624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2637 -2.1132 -1.3737 3.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7853 -66.8891 -68.3546 -0.6794 -2.3717 -1.6309

Report data Creative Commons License
This HTML file Creative Commons License