GENERAL INFO

Title: 000241983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N6O
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: -1135.90794579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6278 -1.9614 -1.8664 7.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2876 -130.1073 -151.4422 0.7422 9.5576 8.6999

JOB |

Energies

Energy Value Units
SCF Done: -1135.90793634 Eh
Zero-point correction 0.321039 Eh
Thermal correction to Energy 0.342518 Eh
Thermal correction to Enthalpy 0.343462 Eh
Thermal correction to Gibbs Free Energy 0.269817 Eh
Sum of electronic and zero-point Energies -1135.586897 Eh
Sum of electronic and thermal Energies -1135.565419 Eh
Sum of electronic and thermal Enthalpies -1135.564474 Eh
Sum of electronic and thermal Free Energies -1135.638119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6360 -2.4275 -1.1532 7.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8486 -127.0342 -154.7576 3.2522 8.1197 1.0678

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