GENERAL INFO

Title: 000100560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3
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: -551.148686940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3658 -2.8858 0.3764 3.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1639 -85.3571 -77.0601 0.2426 1.5374 -0.9040

JOB |

Energies

Energy Value Units
SCF Done: -551.148715196 Eh
Zero-point correction 0.189633 Eh
Thermal correction to Energy 0.202511 Eh
Thermal correction to Enthalpy 0.203456 Eh
Thermal correction to Gibbs Free Energy 0.149683 Eh
Sum of electronic and zero-point Energies -550.959082 Eh
Sum of electronic and thermal Energies -550.946204 Eh
Sum of electronic and thermal Enthalpies -550.945260 Eh
Sum of electronic and thermal Free Energies -550.999033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1487 -2.6364 -1.5808 3.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1038 -84.7637 -78.4174 1.2273 0.9591 -3.0563

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