GENERAL INFO

Title: 000259115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N7
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: -807.937684107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6376 1.2142 1.0842 1.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4669 -104.6732 -100.6701 -9.7524 -6.1418 7.1986

JOB |

Energies

Energy Value Units
SCF Done: -807.937668982 Eh
Zero-point correction 0.220168 Eh
Thermal correction to Energy 0.234808 Eh
Thermal correction to Enthalpy 0.235752 Eh
Thermal correction to Gibbs Free Energy 0.176361 Eh
Sum of electronic and zero-point Energies -807.717501 Eh
Sum of electronic and thermal Energies -807.702861 Eh
Sum of electronic and thermal Enthalpies -807.701917 Eh
Sum of electronic and thermal Free Energies -807.761308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6093 1.2988 -0.9993 1.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1828 -102.9382 -101.8308 10.9880 -4.7686 -7.2215

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