GENERAL INFO

Title: 000270748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N5O
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: -700.052380586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6277 -6.1499 -0.5864 7.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0575 -95.3415 -84.3733 -9.7832 -6.3785 0.9273

JOB |

Energies

Energy Value Units
SCF Done: -700.052373710 Eh
Zero-point correction 0.243671 Eh
Thermal correction to Energy 0.259419 Eh
Thermal correction to Enthalpy 0.260363 Eh
Thermal correction to Gibbs Free Energy 0.200520 Eh
Sum of electronic and zero-point Energies -699.808703 Eh
Sum of electronic and thermal Energies -699.792955 Eh
Sum of electronic and thermal Enthalpies -699.792011 Eh
Sum of electronic and thermal Free Energies -699.851854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3596 -6.0420 2.0158 7.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2728 -94.6992 -89.0886 -9.9660 3.9782 6.3981

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