GENERAL INFO

Title: 000282830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O
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: -761.272462118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5813 1.8107 2.2342 3.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4816 -105.9256 -88.3398 -2.5924 4.4251 -7.5899

JOB |

Energies

Energy Value Units
SCF Done: -761.272441325 Eh
Zero-point correction 0.288962 Eh
Thermal correction to Energy 0.307044 Eh
Thermal correction to Enthalpy 0.307988 Eh
Thermal correction to Gibbs Free Energy 0.241509 Eh
Sum of electronic and zero-point Energies -760.983479 Eh
Sum of electronic and thermal Energies -760.965397 Eh
Sum of electronic and thermal Enthalpies -760.964453 Eh
Sum of electronic and thermal Free Energies -761.030932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3087 -0.1282 3.0072 3.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2699 -88.9158 -105.5133 -6.3137 -0.0773 -8.2750

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