GENERAL INFO

Title: 000119308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -698.623721948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8055 -2.0979 -0.0001 6.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4771 -92.6184 -96.5288 6.1756 -0.0005 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -698.623727573 Eh
Zero-point correction 0.207581 Eh
Thermal correction to Energy 0.220979 Eh
Thermal correction to Enthalpy 0.221923 Eh
Thermal correction to Gibbs Free Energy 0.167616 Eh
Sum of electronic and zero-point Energies -698.416146 Eh
Sum of electronic and thermal Energies -698.402749 Eh
Sum of electronic and thermal Enthalpies -698.401804 Eh
Sum of electronic and thermal Free Energies -698.456111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8231 2.0488 0.0001 6.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1609 -92.6708 -96.5288 -5.7583 0.0016 0.0014

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