GENERAL INFO

Title: 000290819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N5
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: -739.091461116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0986 1.0624 0.0862 1.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4846 -93.1778 -97.3859 -2.7837 -0.8599 3.5987

JOB |

Energies

Energy Value Units
SCF Done: -739.091453315 Eh
Zero-point correction 0.259200 Eh
Thermal correction to Energy 0.275836 Eh
Thermal correction to Enthalpy 0.276780 Eh
Thermal correction to Gibbs Free Energy 0.214064 Eh
Sum of electronic and zero-point Energies -738.832253 Eh
Sum of electronic and thermal Energies -738.815618 Eh
Sum of electronic and thermal Enthalpies -738.814673 Eh
Sum of electronic and thermal Free Energies -738.877390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0875 -1.0460 0.2093 1.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5367 -91.5372 -98.9617 2.8679 0.0087 1.9319

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