GENERAL INFO

Title: 000267170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O
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: -740.469870543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3508 -1.6976 0.0278 1.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7311 -89.7628 -103.8797 10.9330 -0.2109 -0.2402

JOB |

Energies

Energy Value Units
SCF Done: -740.469871480 Eh
Zero-point correction 0.213277 Eh
Thermal correction to Energy 0.226982 Eh
Thermal correction to Enthalpy 0.227927 Eh
Thermal correction to Gibbs Free Energy 0.172429 Eh
Sum of electronic and zero-point Energies -740.256595 Eh
Sum of electronic and thermal Energies -740.242889 Eh
Sum of electronic and thermal Enthalpies -740.241945 Eh
Sum of electronic and thermal Free Energies -740.297443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3579 -1.6964 0.0001 1.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8146 -89.7557 -103.8837 10.9910 0.0078 0.0044

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