GENERAL INFO

Title: 000020870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 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: -792.236907429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4808 -4.1700 -0.6513 6.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8267 -88.5181 -100.1910 9.5978 -3.9885 7.3090

JOB |

Energies

Energy Value Units
SCF Done: -792.236928953 Eh
Zero-point correction 0.245289 Eh
Thermal correction to Energy 0.262511 Eh
Thermal correction to Enthalpy 0.263455 Eh
Thermal correction to Gibbs Free Energy 0.199324 Eh
Sum of electronic and zero-point Energies -791.991640 Eh
Sum of electronic and thermal Energies -791.974418 Eh
Sum of electronic and thermal Enthalpies -791.973474 Eh
Sum of electronic and thermal Free Energies -792.037605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3899 -4.3079 0.4950 6.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2363 -86.7201 -103.1637 8.4516 -8.1274 3.4834

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