GENERAL INFO

Title: 000237302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N5O2
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: -735.954768133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7530 -4.8615 0.2608 12.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7059 -95.0204 -86.5189 1.5065 -0.4631 -5.0467

JOB |

Energies

Energy Value Units
SCF Done: -735.954714770 Eh
Zero-point correction 0.221197 Eh
Thermal correction to Energy 0.237395 Eh
Thermal correction to Enthalpy 0.238339 Eh
Thermal correction to Gibbs Free Energy 0.175484 Eh
Sum of electronic and zero-point Energies -735.733518 Eh
Sum of electronic and thermal Energies -735.717320 Eh
Sum of electronic and thermal Enthalpies -735.716376 Eh
Sum of electronic and thermal Free Energies -735.779230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8125 4.5384 1.3020 12.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9014 -92.7675 -88.6944 -1.5483 1.9046 -6.2530

Report data Creative Commons License
This HTML file Creative Commons License