GENERAL INFO

Title: 000234087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O
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: -719.726230773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1726 8.4780 0.1827 8.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0377 -79.7531 -99.9617 10.2555 -0.1890 0.4040

JOB |

Energies

Energy Value Units
SCF Done: -719.726237334 Eh
Zero-point correction 0.218983 Eh
Thermal correction to Energy 0.234099 Eh
Thermal correction to Enthalpy 0.235043 Eh
Thermal correction to Gibbs Free Energy 0.176413 Eh
Sum of electronic and zero-point Energies -719.507254 Eh
Sum of electronic and thermal Energies -719.492138 Eh
Sum of electronic and thermal Enthalpies -719.491194 Eh
Sum of electronic and thermal Free Energies -719.549825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2764 8.4648 0.0574 8.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9236 -80.8708 -99.9749 -9.6268 -0.2779 0.0511

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