GENERAL INFO

Title: 000230002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O2
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: -719.925367441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7187 3.4886 -0.8390 5.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7252 -110.2447 -90.1123 1.7635 4.1352 1.9035

JOB |

Energies

Energy Value Units
SCF Done: -719.925364033 Eh
Zero-point correction 0.231947 Eh
Thermal correction to Energy 0.248829 Eh
Thermal correction to Enthalpy 0.249773 Eh
Thermal correction to Gibbs Free Energy 0.184284 Eh
Sum of electronic and zero-point Energies -719.693417 Eh
Sum of electronic and thermal Energies -719.676535 Eh
Sum of electronic and thermal Enthalpies -719.675591 Eh
Sum of electronic and thermal Free Energies -719.741080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8099 3.2469 -1.2834 5.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0275 -109.3261 -90.6371 3.9340 4.0034 4.2301

Report data Creative Commons License
This HTML file Creative Commons License