GENERAL INFO

Title: 000190275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 3
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: -548.751756362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1052 2.8441 -1.3605 6.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8371 -80.6323 -77.0459 -7.1840 -4.0240 3.1297

JOB |

Energies

Energy Value Units
SCF Done: -548.751757841 Eh
Zero-point correction 0.146919 Eh
Thermal correction to Energy 0.157007 Eh
Thermal correction to Enthalpy 0.157951 Eh
Thermal correction to Gibbs Free Energy 0.110527 Eh
Sum of electronic and zero-point Energies -548.604839 Eh
Sum of electronic and thermal Energies -548.594751 Eh
Sum of electronic and thermal Enthalpies -548.593807 Eh
Sum of electronic and thermal Free Energies -548.641230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0783 -2.9040 1.3342 6.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8770 -80.8188 -76.9507 7.0298 4.0864 3.0510

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