GENERAL INFO

Title: 000267935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164788
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: -778.144543128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7111 6.7850 0.0307 7.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6481 -94.5791 -90.7290 -1.8070 -1.4213 2.3636

JOB |

Energies

Energy Value Units
SCF Done: -778.144528768 Eh
Zero-point correction 0.170751 Eh
Thermal correction to Energy 0.184727 Eh
Thermal correction to Enthalpy 0.185671 Eh
Thermal correction to Gibbs Free Energy 0.129926 Eh
Sum of electronic and zero-point Energies -777.973777 Eh
Sum of electronic and thermal Energies -777.959802 Eh
Sum of electronic and thermal Enthalpies -777.958858 Eh
Sum of electronic and thermal Free Energies -778.014603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8901 -5.9905 0.0389 7.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9604 -94.8020 -90.7484 3.2977 -0.0945 -0.0553

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