GENERAL INFO

Title: 000298454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3
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: -627.235192562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4269 -0.1369 1.8880 1.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2124 -91.1870 -81.7122 -0.2622 3.0146 1.2854

JOB |

Energies

Energy Value Units
SCF Done: -627.235194830 Eh
Zero-point correction 0.201268 Eh
Thermal correction to Energy 0.213363 Eh
Thermal correction to Enthalpy 0.214308 Eh
Thermal correction to Gibbs Free Energy 0.161280 Eh
Sum of electronic and zero-point Energies -627.033927 Eh
Sum of electronic and thermal Energies -627.021831 Eh
Sum of electronic and thermal Enthalpies -627.020887 Eh
Sum of electronic and thermal Free Energies -627.073914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4318 -1.8650 -0.3184 1.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2915 -81.4012 -91.3584 -3.0418 -1.3536 -0.3727

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