GENERAL INFO

Title: 000270490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO4
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: -739.913394423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2976 4.1009 0.1331 7.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6998 -79.1683 -88.4882 -13.1296 -0.2408 0.2682

JOB |

Energies

Energy Value Units
SCF Done: -739.913367081 Eh
Zero-point correction 0.152584 Eh
Thermal correction to Energy 0.163953 Eh
Thermal correction to Enthalpy 0.164898 Eh
Thermal correction to Gibbs Free Energy 0.115195 Eh
Sum of electronic and zero-point Energies -739.760783 Eh
Sum of electronic and thermal Energies -739.749414 Eh
Sum of electronic and thermal Enthalpies -739.748469 Eh
Sum of electronic and thermal Free Energies -739.798172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4708 3.8244 -0.0032 7.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9909 -78.2028 -88.4912 12.6890 -0.1709 -0.2607

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