GENERAL INFO

Title: 000261535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO5
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: -816.262970236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9470 -1.2838 2.1968 3.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8541 -94.3512 -98.2748 -15.8603 15.2841 8.9408

JOB |

Energies

Energy Value Units
SCF Done: -816.262963006 Eh
Zero-point correction 0.177994 Eh
Thermal correction to Energy 0.193061 Eh
Thermal correction to Enthalpy 0.194005 Eh
Thermal correction to Gibbs Free Energy 0.132795 Eh
Sum of electronic and zero-point Energies -816.084969 Eh
Sum of electronic and thermal Energies -816.069902 Eh
Sum of electronic and thermal Enthalpies -816.068958 Eh
Sum of electronic and thermal Free Energies -816.130168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1656 2.3105 -0.4862 3.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1780 -102.1819 -87.0032 24.1193 0.4037 -0.9297

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