GENERAL INFO

Title: 000259779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N8
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: -860.740130793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3765 2.4869 -2.4168 8.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5739 -122.0470 -107.3577 -2.0703 -8.6895 -11.1318

JOB |

Energies

Energy Value Units
SCF Done: -860.740126082 Eh
Zero-point correction 0.188725 Eh
Thermal correction to Energy 0.202516 Eh
Thermal correction to Enthalpy 0.203461 Eh
Thermal correction to Gibbs Free Energy 0.146372 Eh
Sum of electronic and zero-point Energies -860.551401 Eh
Sum of electronic and thermal Energies -860.537610 Eh
Sum of electronic and thermal Enthalpies -860.536665 Eh
Sum of electronic and thermal Free Energies -860.593754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3957 2.5418 2.2979 8.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9573 -121.0924 -108.2795 1.7210 -8.7843 11.7411

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