GENERAL INFO

Title: 000166751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 O 2
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: -719.936212173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0529 0.3407 -0.2000 6.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2867 -77.6788 -89.5114 10.6425 2.1030 2.3531

JOB |

Energies

Energy Value Units
SCF Done: -719.936220437 Eh
Zero-point correction 0.233619 Eh
Thermal correction to Energy 0.249633 Eh
Thermal correction to Enthalpy 0.250577 Eh
Thermal correction to Gibbs Free Energy 0.188247 Eh
Sum of electronic and zero-point Energies -719.702602 Eh
Sum of electronic and thermal Energies -719.686587 Eh
Sum of electronic and thermal Enthalpies -719.685643 Eh
Sum of electronic and thermal Free Energies -719.747974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2266 3.0746 -0.1471 6.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7800 -87.9769 -89.8868 -6.8826 -1.4661 -0.0188

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