GENERAL INFO

Title: 000153577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98164
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: -514.250847774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0937 0.8193 0.5103 2.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9011 -71.3404 -68.9827 -3.5448 -2.7307 3.7796

JOB |

Energies

Energy Value Units
SCF Done: -514.250815841 Eh
Zero-point correction 0.206561 Eh
Thermal correction to Energy 0.218953 Eh
Thermal correction to Enthalpy 0.219897 Eh
Thermal correction to Gibbs Free Energy 0.165479 Eh
Sum of electronic and zero-point Energies -514.044254 Eh
Sum of electronic and thermal Energies -514.031863 Eh
Sum of electronic and thermal Enthalpies -514.030919 Eh
Sum of electronic and thermal Free Energies -514.085337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1582 0.7736 0.2407 2.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3702 -66.6273 -74.1398 3.5767 -0.2131 0.5394

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