GENERAL INFO

Title: 000220724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11N3O2
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: -1005.90311077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8380 4.7737 -0.6896 6.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7741 -118.8027 -132.3875 11.3768 -13.1953 1.8689

JOB |

Energies

Energy Value Units
SCF Done: -1005.90310109 Eh
Zero-point correction 0.246855 Eh
Thermal correction to Energy 0.264002 Eh
Thermal correction to Enthalpy 0.264947 Eh
Thermal correction to Gibbs Free Energy 0.200875 Eh
Sum of electronic and zero-point Energies -1005.656246 Eh
Sum of electronic and thermal Energies -1005.639099 Eh
Sum of electronic and thermal Enthalpies -1005.638155 Eh
Sum of electronic and thermal Free Energies -1005.702226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3690 4.2180 -0.2339 6.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1054 -116.4834 -131.7835 6.7501 -12.3015 1.6007

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