GENERAL INFO

Title: 000249667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O3
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: -835.453874126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9380 -3.0979 0.0989 4.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7317 -101.7630 -103.4923 -23.6027 2.8755 -0.9462

JOB |

Energies

Energy Value Units
SCF Done: -835.453875883 Eh
Zero-point correction 0.206769 Eh
Thermal correction to Energy 0.220985 Eh
Thermal correction to Enthalpy 0.221929 Eh
Thermal correction to Gibbs Free Energy 0.165769 Eh
Sum of electronic and zero-point Energies -835.247107 Eh
Sum of electronic and thermal Energies -835.232891 Eh
Sum of electronic and thermal Enthalpies -835.231947 Eh
Sum of electronic and thermal Free Energies -835.288107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9951 3.0444 0.0346 4.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9955 -101.2331 -103.5607 23.4649 -1.9260 -0.8893

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