GENERAL INFO

Title: 000294764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO5
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: -778.198407075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8251 -5.6088 0.3473 5.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7425 -93.8898 -85.6808 -0.2222 -0.2925 0.0721

JOB |

Energies

Energy Value Units
SCF Done: -778.198400478 Eh
Zero-point correction 0.170782 Eh
Thermal correction to Energy 0.184237 Eh
Thermal correction to Enthalpy 0.185181 Eh
Thermal correction to Gibbs Free Energy 0.130493 Eh
Sum of electronic and zero-point Energies -778.027619 Eh
Sum of electronic and thermal Energies -778.014163 Eh
Sum of electronic and thermal Enthalpies -778.013219 Eh
Sum of electronic and thermal Free Energies -778.067907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7727 5.6272 0.0062 5.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9803 -94.7228 -85.6846 -1.0245 0.0008 0.0138

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