GENERAL INFO

Title: 000224856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO5
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: -854.436576544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3029 3.7015 -0.0002 3.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6813 -101.3776 -99.9647 12.7125 -0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -854.436576650 Eh
Zero-point correction 0.185143 Eh
Thermal correction to Energy 0.200667 Eh
Thermal correction to Enthalpy 0.201611 Eh
Thermal correction to Gibbs Free Energy 0.140143 Eh
Sum of electronic and zero-point Energies -854.251434 Eh
Sum of electronic and thermal Energies -854.235910 Eh
Sum of electronic and thermal Enthalpies -854.234966 Eh
Sum of electronic and thermal Free Energies -854.296434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2879 3.7067 0.0002 3.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7092 -101.5177 -99.9647 -12.8511 -0.0004 0.0001

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