GENERAL INFO

Title: 000232274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139302
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: -753.903791631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2861 -0.3560 -0.5892 2.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4513 -97.6690 -88.9129 -0.6962 -0.9943 10.4630

JOB |

Energies

Energy Value Units
SCF Done: -753.903777017 Eh
Zero-point correction 0.224461 Eh
Thermal correction to Energy 0.239350 Eh
Thermal correction to Enthalpy 0.240294 Eh
Thermal correction to Gibbs Free Energy 0.181026 Eh
Sum of electronic and zero-point Energies -753.679316 Eh
Sum of electronic and thermal Energies -753.664427 Eh
Sum of electronic and thermal Enthalpies -753.663483 Eh
Sum of electronic and thermal Free Energies -753.722751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2714 0.7354 0.0102 2.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1024 -81.9535 -104.6322 1.3052 0.0267 -0.0082

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