GENERAL INFO

Title: 000294875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N4O
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: -870.617170648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9915 -5.3663 0.4481 6.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2392 -121.0544 -120.2873 5.9204 -0.2808 0.3748

JOB |

Energies

Energy Value Units
SCF Done: -870.617175833 Eh
Zero-point correction 0.219600 Eh
Thermal correction to Energy 0.234333 Eh
Thermal correction to Enthalpy 0.235277 Eh
Thermal correction to Gibbs Free Energy 0.176125 Eh
Sum of electronic and zero-point Energies -870.397576 Eh
Sum of electronic and thermal Energies -870.382843 Eh
Sum of electronic and thermal Enthalpies -870.381899 Eh
Sum of electronic and thermal Free Energies -870.441051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0091 -5.3718 0.0029 6.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3671 -121.1311 -120.2350 6.1342 -0.0545 -0.0007

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