GENERAL INFO

Title: 000226645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143844
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: -816.355115615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3093 2.5703 1.4973 2.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2335 -91.9812 -91.4899 -7.8133 -2.3771 4.7846

JOB |

Energies

Energy Value Units
SCF Done: -816.355102299 Eh
Zero-point correction 0.180628 Eh
Thermal correction to Energy 0.194973 Eh
Thermal correction to Enthalpy 0.195917 Eh
Thermal correction to Gibbs Free Energy 0.138613 Eh
Sum of electronic and zero-point Energies -816.174474 Eh
Sum of electronic and thermal Energies -816.160129 Eh
Sum of electronic and thermal Enthalpies -816.159185 Eh
Sum of electronic and thermal Free Energies -816.216490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1364 2.6477 1.3846 2.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5769 -94.3262 -92.3246 -8.7777 -2.9464 3.7919

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