GENERAL INFO

Title: 000239207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3
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: -552.321031665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7736 -0.3471 -0.1544 3.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4715 -73.5054 -78.1371 -0.9093 0.1012 3.3656

JOB |

Energies

Energy Value Units
SCF Done: -552.321010841 Eh
Zero-point correction 0.215171 Eh
Thermal correction to Energy 0.226627 Eh
Thermal correction to Enthalpy 0.227571 Eh
Thermal correction to Gibbs Free Energy 0.176172 Eh
Sum of electronic and zero-point Energies -552.105840 Eh
Sum of electronic and thermal Energies -552.094384 Eh
Sum of electronic and thermal Enthalpies -552.093440 Eh
Sum of electronic and thermal Free Energies -552.144839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7830 0.2730 0.0309 3.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5692 -71.7728 -79.9117 0.3432 -0.1660 -0.2320

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