GENERAL INFO

Title: 000263872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167351
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: -702.406915129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1461 1.7062 -0.0002 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6154 -85.6843 -99.9575 1.8957 0.0000 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -702.406914790 Eh
Zero-point correction 0.207282 Eh
Thermal correction to Energy 0.220731 Eh
Thermal correction to Enthalpy 0.221676 Eh
Thermal correction to Gibbs Free Energy 0.165841 Eh
Sum of electronic and zero-point Energies -702.199633 Eh
Sum of electronic and thermal Energies -702.186183 Eh
Sum of electronic and thermal Enthalpies -702.185239 Eh
Sum of electronic and thermal Free Energies -702.241074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1307 1.7164 0.0002 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7765 -85.6410 -99.9575 -1.9570 0.0001 0.0024

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