GENERAL INFO

Title: 000228965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141943
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: -719.639186230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5330 1.8885 -0.9058 13.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0460 -88.6679 -91.3438 0.7479 -4.2226 -1.4732

JOB |

Energies

Energy Value Units
SCF Done: -719.639103370 Eh
Zero-point correction 0.220250 Eh
Thermal correction to Energy 0.233212 Eh
Thermal correction to Enthalpy 0.234156 Eh
Thermal correction to Gibbs Free Energy 0.179984 Eh
Sum of electronic and zero-point Energies -719.418853 Eh
Sum of electronic and thermal Energies -719.405892 Eh
Sum of electronic and thermal Enthalpies -719.404947 Eh
Sum of electronic and thermal Free Energies -719.459120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5306 -2.0066 0.6580 13.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8605 -88.2748 -91.8361 -1.9940 3.7605 -0.9141

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