GENERAL INFO

Title: 000256337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N3O2
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: -588.504369891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1614 -1.1896 -1.1370 1.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1936 -71.6015 -75.2447 -2.6893 -5.9261 -0.9145

JOB |

Energies

Energy Value Units
SCF Done: -588.504440632 Eh
Zero-point correction 0.205416 Eh
Thermal correction to Energy 0.218451 Eh
Thermal correction to Enthalpy 0.219395 Eh
Thermal correction to Gibbs Free Energy 0.165109 Eh
Sum of electronic and zero-point Energies -588.299024 Eh
Sum of electronic and thermal Energies -588.285990 Eh
Sum of electronic and thermal Enthalpies -588.285046 Eh
Sum of electronic and thermal Free Energies -588.339332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1601 -1.4350 0.8052 1.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0546 -72.0616 -74.9675 4.3370 -4.7036 1.8065

Report data Creative Commons License
This HTML file Creative Commons License