GENERAL INFO

Title: 000253289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158300
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: -665.345626445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5348 -0.7095 0.0001 3.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3559 -86.9769 -98.4110 0.2801 -0.0007 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -665.345627122 Eh
Zero-point correction 0.210338 Eh
Thermal correction to Energy 0.222770 Eh
Thermal correction to Enthalpy 0.223714 Eh
Thermal correction to Gibbs Free Energy 0.170958 Eh
Sum of electronic and zero-point Energies -665.135289 Eh
Sum of electronic and thermal Energies -665.122857 Eh
Sum of electronic and thermal Enthalpies -665.121913 Eh
Sum of electronic and thermal Free Energies -665.174669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5391 -0.6879 0.0001 3.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9134 -86.9938 -98.4110 0.0512 -0.0004 -0.0012

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