GENERAL INFO

Title: 000108100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 5
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: -777.137088192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3651 0.9224 0.4972 5.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6393 -104.2145 -108.3413 1.5709 2.9839 -1.5142

JOB |

Energies

Energy Value Units
SCF Done: -777.137119977 Eh
Zero-point correction 0.263281 Eh
Thermal correction to Energy 0.280267 Eh
Thermal correction to Enthalpy 0.281211 Eh
Thermal correction to Gibbs Free Energy 0.219771 Eh
Sum of electronic and zero-point Energies -776.873839 Eh
Sum of electronic and thermal Energies -776.856853 Eh
Sum of electronic and thermal Enthalpies -776.855909 Eh
Sum of electronic and thermal Free Energies -776.917349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3858 0.7953 -0.4930 5.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1032 -104.2343 -108.3717 -0.6355 2.8506 1.5554

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