GENERAL INFO

Title: 000279031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N5
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: -777.095490281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2501 0.1176 -0.1477 0.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0755 -106.0958 -104.4011 -0.1330 0.7395 -4.3005

JOB |

Energies

Energy Value Units
SCF Done: -777.095463342 Eh
Zero-point correction 0.260960 Eh
Thermal correction to Energy 0.277545 Eh
Thermal correction to Enthalpy 0.278489 Eh
Thermal correction to Gibbs Free Energy 0.215701 Eh
Sum of electronic and zero-point Energies -776.834503 Eh
Sum of electronic and thermal Energies -776.817918 Eh
Sum of electronic and thermal Enthalpies -776.816974 Eh
Sum of electronic and thermal Free Energies -776.879762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2498 0.1893 0.0066 0.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0715 -100.8696 -109.6273 0.7536 0.0683 0.2675

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