GENERAL INFO

Title: 000017846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -513.130079009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6183 3.5296 0.2481 5.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4076 -64.2298 -75.8523 4.0222 0.3141 1.2306

JOB |

Energies

Energy Value Units
SCF Done: -513.130076703 Eh
Zero-point correction 0.187036 Eh
Thermal correction to Energy 0.197996 Eh
Thermal correction to Enthalpy 0.198940 Eh
Thermal correction to Gibbs Free Energy 0.150158 Eh
Sum of electronic and zero-point Energies -512.943040 Eh
Sum of electronic and thermal Energies -512.932081 Eh
Sum of electronic and thermal Enthalpies -512.931137 Eh
Sum of electronic and thermal Free Energies -512.979919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6518 3.5000 0.1597 5.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5874 -64.4594 -75.9813 -3.1996 -0.2730 -0.0611

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