GENERAL INFO

Title: 000260547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159419
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: -835.494837592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4707 3.6245 1.0138 5.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0943 -106.3166 -109.2372 1.5011 -8.7924 0.3617

JOB |

Energies

Energy Value Units
SCF Done: -835.494794867 Eh
Zero-point correction 0.203793 Eh
Thermal correction to Energy 0.219987 Eh
Thermal correction to Enthalpy 0.220932 Eh
Thermal correction to Gibbs Free Energy 0.158554 Eh
Sum of electronic and zero-point Energies -835.291001 Eh
Sum of electronic and thermal Energies -835.274807 Eh
Sum of electronic and thermal Enthalpies -835.273863 Eh
Sum of electronic and thermal Free Energies -835.336240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4546 -3.1091 -2.1469 5.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9789 -107.3280 -110.4716 -2.6838 6.0747 0.8708

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