GENERAL INFO

Title: 000232641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N2O3
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: -834.278825380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6605 -0.2305 -0.0003 1.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1647 -109.4781 -105.3595 -23.5763 -0.0019 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -834.278812457 Eh
Zero-point correction 0.185426 Eh
Thermal correction to Energy 0.198455 Eh
Thermal correction to Enthalpy 0.199399 Eh
Thermal correction to Gibbs Free Energy 0.145630 Eh
Sum of electronic and zero-point Energies -834.093386 Eh
Sum of electronic and thermal Energies -834.080358 Eh
Sum of electronic and thermal Enthalpies -834.079413 Eh
Sum of electronic and thermal Free Energies -834.133182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6507 -0.2932 -0.0003 1.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8104 -107.6978 -105.3586 -23.9662 -0.0016 -0.0017

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