GENERAL INFO

Title: 000296648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N3O3
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: -704.107052149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0167 -0.6510 2.3101 2.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2450 -90.8021 -78.0000 -1.5527 -5.3504 3.6674

JOB |

Energies

Energy Value Units
SCF Done: -704.107030609 Eh
Zero-point correction 0.259034 Eh
Thermal correction to Energy 0.276309 Eh
Thermal correction to Enthalpy 0.277253 Eh
Thermal correction to Gibbs Free Energy 0.210349 Eh
Sum of electronic and zero-point Energies -703.847996 Eh
Sum of electronic and thermal Energies -703.830722 Eh
Sum of electronic and thermal Enthalpies -703.829778 Eh
Sum of electronic and thermal Free Energies -703.896681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9509 -0.8782 -2.2626 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7232 -82.6272 -86.3976 5.0225 3.2191 7.0771

Report data Creative Commons License
This HTML file Creative Commons License