GENERAL INFO

Title: 000006168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3833
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: -719.954521602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1520 -2.7761 -0.0371 3.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7932 -80.6761 -89.9003 5.2121 1.0750 1.5631

JOB |

Energies

Energy Value Units
SCF Done: -719.954541120 Eh
Zero-point correction 0.233580 Eh
Thermal correction to Energy 0.248522 Eh
Thermal correction to Enthalpy 0.249466 Eh
Thermal correction to Gibbs Free Energy 0.191041 Eh
Sum of electronic and zero-point Energies -719.720962 Eh
Sum of electronic and thermal Energies -719.706019 Eh
Sum of electronic and thermal Enthalpies -719.705075 Eh
Sum of electronic and thermal Free Energies -719.763500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7277 -2.9150 0.0962 3.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9323 -81.6197 -90.1652 4.8211 0.1632 1.0244

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