GENERAL INFO

Title: 000144203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 1
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: -472.937562129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0987 -7.1909 -0.0005 7.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6872 -67.1587 -61.0680 -0.9925 0.0012 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -472.937559058 Eh
Zero-point correction 0.150858 Eh
Thermal correction to Energy 0.160705 Eh
Thermal correction to Enthalpy 0.161649 Eh
Thermal correction to Gibbs Free Energy 0.116120 Eh
Sum of electronic and zero-point Energies -472.786701 Eh
Sum of electronic and thermal Energies -472.776854 Eh
Sum of electronic and thermal Enthalpies -472.775910 Eh
Sum of electronic and thermal Free Energies -472.821439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1300 7.1904 0.0005 7.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6659 -68.0574 -61.0679 1.2374 -0.0012 -0.0008

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