GENERAL INFO

Title: 000214812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N6
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: -753.902848941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7457 0.6798 0.8762 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6180 -98.4781 -94.1915 1.2519 2.6197 8.0633

JOB |

Energies

Energy Value Units
SCF Done: -753.902837493 Eh
Zero-point correction 0.224410 Eh
Thermal correction to Energy 0.239230 Eh
Thermal correction to Enthalpy 0.240174 Eh
Thermal correction to Gibbs Free Energy 0.181846 Eh
Sum of electronic and zero-point Energies -753.678427 Eh
Sum of electronic and thermal Energies -753.663608 Eh
Sum of electronic and thermal Enthalpies -753.662664 Eh
Sum of electronic and thermal Free Energies -753.720992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7225 -1.1242 0.0078 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8133 -87.9925 -104.6878 -3.0443 0.0252 0.0243

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