GENERAL INFO

Title: 000243611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO4
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: -663.793701258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2522 0.2312 1.5173 5.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1326 -70.7887 -74.4620 3.8493 -5.8207 -1.1795

JOB |

Energies

Energy Value Units
SCF Done: -663.793707422 Eh
Zero-point correction 0.143324 Eh
Thermal correction to Energy 0.153610 Eh
Thermal correction to Enthalpy 0.154554 Eh
Thermal correction to Gibbs Free Energy 0.106774 Eh
Sum of electronic and zero-point Energies -663.650384 Eh
Sum of electronic and thermal Energies -663.640098 Eh
Sum of electronic and thermal Enthalpies -663.639153 Eh
Sum of electronic and thermal Free Energies -663.686934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2588 0.2468 1.4918 5.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3920 -70.7993 -74.6054 3.9474 -5.7259 -1.0287

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