GENERAL INFO

Title: 000025884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -514.324813394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4288 0.5615 1.2312 3.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3695 -72.3153 -67.0899 -0.4756 3.4268 7.6268

JOB |

Energies

Energy Value Units
SCF Done: -514.324833025 Eh
Zero-point correction 0.207782 Eh
Thermal correction to Energy 0.220481 Eh
Thermal correction to Enthalpy 0.221425 Eh
Thermal correction to Gibbs Free Energy 0.167065 Eh
Sum of electronic and zero-point Energies -514.117051 Eh
Sum of electronic and thermal Energies -514.104352 Eh
Sum of electronic and thermal Enthalpies -514.103408 Eh
Sum of electronic and thermal Free Energies -514.157768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4284 1.3463 -0.1428 3.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0508 -61.6873 -77.8365 -2.4755 0.2511 -1.3067

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