GENERAL INFO

Title: 000039436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26298
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: -514.322404325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4666 0.5447 -1.2249 3.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3449 -68.9055 -69.1884 2.4966 -3.5046 -4.2952

JOB |

Energies

Energy Value Units
SCF Done: -514.322400256 Eh
Zero-point correction 0.208299 Eh
Thermal correction to Energy 0.220604 Eh
Thermal correction to Enthalpy 0.221548 Eh
Thermal correction to Gibbs Free Energy 0.169222 Eh
Sum of electronic and zero-point Energies -514.114102 Eh
Sum of electronic and thermal Energies -514.101796 Eh
Sum of electronic and thermal Enthalpies -514.100852 Eh
Sum of electronic and thermal Free Energies -514.153179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4897 -0.8280 -0.9736 3.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3904 -66.6711 -71.5665 3.3792 2.0359 3.5547

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