GENERAL INFO

Title: 000291485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9N3O2
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: -890.502495593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1661 1.9376 0.0001 6.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4112 -119.8274 -118.3536 -21.7425 -0.0033 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -890.502492896 Eh
Zero-point correction 0.209279 Eh
Thermal correction to Energy 0.223409 Eh
Thermal correction to Enthalpy 0.224353 Eh
Thermal correction to Gibbs Free Energy 0.167033 Eh
Sum of electronic and zero-point Energies -890.293214 Eh
Sum of electronic and thermal Energies -890.279084 Eh
Sum of electronic and thermal Enthalpies -890.278140 Eh
Sum of electronic and thermal Free Energies -890.335460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1871 -1.8695 0.0001 6.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4672 -119.1064 -118.3536 -21.5469 0.0031 -0.0028

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