GENERAL INFO

Title: 000274919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3
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: -665.345637328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0901 -0.6586 0.0123 0.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9799 -75.9855 -101.6773 -12.2827 0.5998 -0.3557

JOB |

Energies

Energy Value Units
SCF Done: -665.345633032 Eh
Zero-point correction 0.211093 Eh
Thermal correction to Energy 0.224186 Eh
Thermal correction to Enthalpy 0.225131 Eh
Thermal correction to Gibbs Free Energy 0.172229 Eh
Sum of electronic and zero-point Energies -665.134540 Eh
Sum of electronic and thermal Energies -665.121447 Eh
Sum of electronic and thermal Enthalpies -665.120502 Eh
Sum of electronic and thermal Free Energies -665.173404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1309 -0.6519 0.0055 0.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5171 -77.4038 -101.6875 -11.2589 0.0017 0.0007

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