GENERAL INFO

Title: 000225362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134692
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: -702.412839030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4312 0.6368 -2.2656 2.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9825 -90.3621 -93.7415 1.8489 -1.2011 -0.7978

JOB |

Energies

Energy Value Units
SCF Done: -702.412830546 Eh
Zero-point correction 0.208451 Eh
Thermal correction to Energy 0.222043 Eh
Thermal correction to Enthalpy 0.222987 Eh
Thermal correction to Gibbs Free Energy 0.165051 Eh
Sum of electronic and zero-point Energies -702.204380 Eh
Sum of electronic and thermal Energies -702.190788 Eh
Sum of electronic and thermal Enthalpies -702.189844 Eh
Sum of electronic and thermal Free Energies -702.247779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5769 -1.3178 -1.8349 2.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2603 -93.0822 -90.3887 0.2592 -1.4409 -1.3550

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