GENERAL INFO

Title: 000208900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 3 O 6
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: -889.016557123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8825 -1.2492 -1.5281 2.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3566 -101.6681 -97.2166 -11.1943 -3.5090 1.9376

JOB |

Energies

Energy Value Units
SCF Done: -889.016515506 Eh
Zero-point correction 0.220908 Eh
Thermal correction to Energy 0.237507 Eh
Thermal correction to Enthalpy 0.238451 Eh
Thermal correction to Gibbs Free Energy 0.176015 Eh
Sum of electronic and zero-point Energies -888.795608 Eh
Sum of electronic and thermal Energies -888.779009 Eh
Sum of electronic and thermal Enthalpies -888.778065 Eh
Sum of electronic and thermal Free Energies -888.840500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8660 -1.9858 0.1221 2.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5864 -96.8599 -102.2164 -9.2238 6.8032 1.8414

Report data Creative Commons License
This HTML file Creative Commons License