GENERAL INFO

Title: 000229505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141539
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: -816.279665270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7587 -4.1983 -1.0260 5.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9596 -96.2871 -91.6399 -12.1957 1.6015 1.9844

JOB |

Energies

Energy Value Units
SCF Done: -816.279664934 Eh
Zero-point correction 0.178171 Eh
Thermal correction to Energy 0.192988 Eh
Thermal correction to Enthalpy 0.193932 Eh
Thermal correction to Gibbs Free Energy 0.132836 Eh
Sum of electronic and zero-point Energies -816.101494 Eh
Sum of electronic and thermal Energies -816.086677 Eh
Sum of electronic and thermal Enthalpies -816.085733 Eh
Sum of electronic and thermal Free Energies -816.146829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7326 4.2180 1.0403 5.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6613 -96.1586 -91.5240 12.5905 -1.6169 2.1840

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