GENERAL INFO

Title: 000258753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N4O2
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: -721.106085117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3472 2.6982 2.1028 3.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3385 -84.5477 -88.5113 34.4706 -11.9445 3.7903

JOB |

Energies

Energy Value Units
SCF Done: -721.106094264 Eh
Zero-point correction 0.255792 Eh
Thermal correction to Energy 0.271945 Eh
Thermal correction to Enthalpy 0.272889 Eh
Thermal correction to Gibbs Free Energy 0.209991 Eh
Sum of electronic and zero-point Energies -720.850303 Eh
Sum of electronic and thermal Energies -720.834149 Eh
Sum of electronic and thermal Enthalpies -720.833205 Eh
Sum of electronic and thermal Free Energies -720.896103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2714 -2.8810 1.8967 3.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1258 -85.7167 -89.1162 34.0254 14.2724 -3.1864

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