GENERAL INFO

Title: 000005299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 3 O 7
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: -1003.40489376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1045 -4.9914 0.2170 5.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4697 -104.6390 -104.8384 -8.3335 -1.5311 -4.1044

JOB |

Energies

Energy Value Units
SCF Done: -1003.40490315 Eh
Zero-point correction 0.250401 Eh
Thermal correction to Energy 0.270549 Eh
Thermal correction to Enthalpy 0.271493 Eh
Thermal correction to Gibbs Free Energy 0.200922 Eh
Sum of electronic and zero-point Energies -1003.154502 Eh
Sum of electronic and thermal Energies -1003.134355 Eh
Sum of electronic and thermal Enthalpies -1003.133410 Eh
Sum of electronic and thermal Free Energies -1003.203981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1689 -4.9517 -0.1880 5.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1411 -104.3289 -105.4829 -8.4567 -2.6010 -4.2922

Report data Creative Commons License
This HTML file Creative Commons License