GENERAL INFO

Title: 000224102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131238
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: -834.201134568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8423 -1.1977 -0.0004 6.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9266 -82.8246 -105.7029 -4.7252 -0.0013 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -834.201137445 Eh
Zero-point correction 0.183578 Eh
Thermal correction to Energy 0.197232 Eh
Thermal correction to Enthalpy 0.198177 Eh
Thermal correction to Gibbs Free Energy 0.142810 Eh
Sum of electronic and zero-point Energies -834.017560 Eh
Sum of electronic and thermal Energies -834.003905 Eh
Sum of electronic and thermal Enthalpies -834.002961 Eh
Sum of electronic and thermal Free Energies -834.058328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8375 -1.2247 0.0004 6.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3644 -82.7286 -105.7029 4.4509 -0.0010 -0.0003

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