GENERAL INFO

Title: 000281612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO4
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: -856.578382260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3994 1.3386 -0.8106 2.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1917 -115.3078 -100.9819 -4.8423 -6.3748 0.4280

JOB |

Energies

Energy Value Units
SCF Done: -856.578419879 Eh
Zero-point correction 0.214612 Eh
Thermal correction to Energy 0.231074 Eh
Thermal correction to Enthalpy 0.232018 Eh
Thermal correction to Gibbs Free Energy 0.167769 Eh
Sum of electronic and zero-point Energies -856.363807 Eh
Sum of electronic and thermal Energies -856.347346 Eh
Sum of electronic and thermal Enthalpies -856.346402 Eh
Sum of electronic and thermal Free Energies -856.410651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3543 -1.6316 0.0638 2.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5578 -110.6618 -104.9851 1.3116 7.9980 6.6579

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