GENERAL INFO

Title: 000236434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136401
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: -778.202135359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5796 4.5259 -1.9967 4.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2877 -98.2606 -90.7419 -7.3534 5.3036 6.6033

JOB |

Energies

Energy Value Units
SCF Done: -778.202142430 Eh
Zero-point correction 0.172815 Eh
Thermal correction to Energy 0.186872 Eh
Thermal correction to Enthalpy 0.187816 Eh
Thermal correction to Gibbs Free Energy 0.128853 Eh
Sum of electronic and zero-point Energies -778.029328 Eh
Sum of electronic and thermal Energies -778.015271 Eh
Sum of electronic and thermal Enthalpies -778.014326 Eh
Sum of electronic and thermal Free Energies -778.073290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8638 4.6180 -0.0549 4.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7634 -95.2384 -87.0156 17.2810 2.0828 0.0940

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