GENERAL INFO

Title: 000239344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO5
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: -738.961072649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1677 4.5853 -0.0017 7.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9010 -82.7668 -79.5652 -1.5978 -0.0074 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -738.961075846 Eh
Zero-point correction 0.144371 Eh
Thermal correction to Energy 0.157334 Eh
Thermal correction to Enthalpy 0.158278 Eh
Thermal correction to Gibbs Free Energy 0.104103 Eh
Sum of electronic and zero-point Energies -738.816705 Eh
Sum of electronic and thermal Energies -738.803742 Eh
Sum of electronic and thermal Enthalpies -738.802797 Eh
Sum of electronic and thermal Free Energies -738.856972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0760 4.7062 0.0017 7.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8510 -82.7600 -79.5651 1.2733 -0.0075 -0.0034

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