GENERAL INFO

Title: 000221427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132857
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: -702.452900075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5263 -5.5266 0.0006 5.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0726 -82.2495 -99.9361 -3.1545 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -702.452896819 Eh
Zero-point correction 0.208865 Eh
Thermal correction to Energy 0.221456 Eh
Thermal correction to Enthalpy 0.222400 Eh
Thermal correction to Gibbs Free Energy 0.168602 Eh
Sum of electronic and zero-point Energies -702.244032 Eh
Sum of electronic and thermal Energies -702.231441 Eh
Sum of electronic and thermal Enthalpies -702.230497 Eh
Sum of electronic and thermal Free Energies -702.284295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5510 -5.5197 0.0006 5.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0649 -82.3178 -99.9360 -3.0624 0.0005 -0.0005

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