GENERAL INFO

Title: 000058855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38083
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: -514.249676054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9273 0.0124 -0.8099 4.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8505 -83.2175 -71.2678 0.1067 -6.5230 -0.1622

JOB |

Energies

Energy Value Units
SCF Done: -514.249675856 Eh
Zero-point correction 0.206808 Eh
Thermal correction to Energy 0.218961 Eh
Thermal correction to Enthalpy 0.219905 Eh
Thermal correction to Gibbs Free Energy 0.168416 Eh
Sum of electronic and zero-point Energies -514.042868 Eh
Sum of electronic and thermal Energies -514.030715 Eh
Sum of electronic and thermal Enthalpies -514.029771 Eh
Sum of electronic and thermal Free Energies -514.081260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9143 0.0005 0.8859 4.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6534 -83.2197 -71.4579 0.0004 -6.8777 0.0049

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