GENERAL INFO

Title: 000297321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187187
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: -719.887787252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4201 3.5513 0.8560 5.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4238 -89.9572 -90.0248 -2.2442 -2.2942 0.1949

JOB |

Energies

Energy Value Units
SCF Done: -719.887772426 Eh
Zero-point correction 0.231874 Eh
Thermal correction to Energy 0.247995 Eh
Thermal correction to Enthalpy 0.248939 Eh
Thermal correction to Gibbs Free Energy 0.186986 Eh
Sum of electronic and zero-point Energies -719.655899 Eh
Sum of electronic and thermal Energies -719.639778 Eh
Sum of electronic and thermal Enthalpies -719.638833 Eh
Sum of electronic and thermal Free Energies -719.700787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3998 -3.6721 -0.0029 5.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3617 -90.6255 -90.2129 2.9842 0.0027 -0.0023

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