GENERAL INFO

Title: 000272228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O
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: -702.427472362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7165 7.4537 -0.0014 7.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4754 -83.8694 -96.7763 26.1749 -0.0014 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -702.427470067 Eh
Zero-point correction 0.209726 Eh
Thermal correction to Energy 0.222333 Eh
Thermal correction to Enthalpy 0.223277 Eh
Thermal correction to Gibbs Free Energy 0.170049 Eh
Sum of electronic and zero-point Energies -702.217744 Eh
Sum of electronic and thermal Energies -702.205137 Eh
Sum of electronic and thermal Enthalpies -702.204193 Eh
Sum of electronic and thermal Free Energies -702.257421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6757 -7.4630 0.0014 7.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1499 -84.3617 -96.7763 -26.2456 0.0014 0.0049

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