GENERAL INFO

Title: 000253445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3
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: -759.434554278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2953 -2.1406 -2.7924 4.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2746 -92.2060 -88.1100 -7.9333 -2.4661 2.2200

JOB |

Energies

Energy Value Units
SCF Done: -759.434574350 Eh
Zero-point correction 0.196114 Eh
Thermal correction to Energy 0.209597 Eh
Thermal correction to Enthalpy 0.210541 Eh
Thermal correction to Gibbs Free Energy 0.154489 Eh
Sum of electronic and zero-point Energies -759.238461 Eh
Sum of electronic and thermal Energies -759.224977 Eh
Sum of electronic and thermal Enthalpies -759.224033 Eh
Sum of electronic and thermal Free Energies -759.280086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5819 3.2971 0.3334 4.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6598 -86.8543 -92.7657 6.2744 -4.4676 2.2990

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