GENERAL INFO

Title: 000140261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72857
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: -472.934591540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1753 5.1102 -0.0021 7.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9478 -57.9616 -60.9719 12.9714 -0.0085 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -472.934609957 Eh
Zero-point correction 0.150817 Eh
Thermal correction to Energy 0.160721 Eh
Thermal correction to Enthalpy 0.161665 Eh
Thermal correction to Gibbs Free Energy 0.116081 Eh
Sum of electronic and zero-point Energies -472.783793 Eh
Sum of electronic and thermal Energies -472.773889 Eh
Sum of electronic and thermal Enthalpies -472.772945 Eh
Sum of electronic and thermal Free Energies -472.818529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9870 5.2941 -0.0002 7.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2720 -59.5068 -60.9720 13.1446 -0.0048 0.0016

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