GENERAL INFO

Title: 000284163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180151
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: -738.953822446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0173 1.1991 -1.4813 5.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6305 -71.5258 -79.8763 5.6541 7.4989 -0.5275

JOB |

Energies

Energy Value Units
SCF Done: -738.953821438 Eh
Zero-point correction 0.144969 Eh
Thermal correction to Energy 0.157555 Eh
Thermal correction to Enthalpy 0.158499 Eh
Thermal correction to Gibbs Free Energy 0.105392 Eh
Sum of electronic and zero-point Energies -738.808853 Eh
Sum of electronic and thermal Energies -738.796267 Eh
Sum of electronic and thermal Enthalpies -738.795322 Eh
Sum of electronic and thermal Free Energies -738.848429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1432 -0.9004 1.2429 5.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2334 -71.3828 -80.9533 -5.6710 -7.4970 -1.3157

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