GENERAL INFO

Title: 000280202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174838
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: -738.946526587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7172 0.2815 -1.0950 2.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6305 -81.2263 -75.3774 4.4836 5.3750 1.3960

JOB |

Energies

Energy Value Units
SCF Done: -738.946516945 Eh
Zero-point correction 0.144407 Eh
Thermal correction to Energy 0.157079 Eh
Thermal correction to Enthalpy 0.158024 Eh
Thermal correction to Gibbs Free Energy 0.104211 Eh
Sum of electronic and zero-point Energies -738.802110 Eh
Sum of electronic and thermal Energies -738.789438 Eh
Sum of electronic and thermal Enthalpies -738.788493 Eh
Sum of electronic and thermal Free Energies -738.842306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7699 -0.8544 -0.5074 2.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6009 -75.4150 -81.3603 7.7236 -1.6231 0.4784

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