GENERAL INFO

Title: 000231892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO5
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: -777.006268619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9146 -1.0666 4.2898 7.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8203 -79.9865 -92.5708 4.0430 -14.4143 0.7791

JOB |

Energies

Energy Value Units
SCF Done: -777.006243890 Eh
Zero-point correction 0.149388 Eh
Thermal correction to Energy 0.162939 Eh
Thermal correction to Enthalpy 0.163883 Eh
Thermal correction to Gibbs Free Energy 0.105621 Eh
Sum of electronic and zero-point Energies -776.856856 Eh
Sum of electronic and thermal Energies -776.843305 Eh
Sum of electronic and thermal Enthalpies -776.842360 Eh
Sum of electronic and thermal Free Energies -776.900623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6107 3.9453 2.7345 7.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3703 -84.2950 -85.6840 11.7579 7.8125 -5.1931

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