GENERAL INFO

Title: 000232525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139071
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: -778.164391256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0089 4.8900 0.3269 9.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7707 -92.1971 -85.9752 -4.8474 2.0508 1.3807

JOB |

Energies

Energy Value Units
SCF Done: -778.164427902 Eh
Zero-point correction 0.171432 Eh
Thermal correction to Energy 0.185279 Eh
Thermal correction to Enthalpy 0.186224 Eh
Thermal correction to Gibbs Free Energy 0.130572 Eh
Sum of electronic and zero-point Energies -777.992996 Eh
Sum of electronic and thermal Energies -777.979148 Eh
Sum of electronic and thermal Enthalpies -777.978204 Eh
Sum of electronic and thermal Free Energies -778.033856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7729 -5.2676 0.0025 9.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0642 -91.6974 -85.4746 4.7181 -0.0497 0.0628

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