GENERAL INFO

Title: 000273273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO3
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: -664.855178938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6556 -5.9485 0.2799 6.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8261 -81.0987 -82.8984 7.8623 -0.2074 -0.8872

JOB |

Energies

Energy Value Units
SCF Done: -664.855182995 Eh
Zero-point correction 0.149795 Eh
Thermal correction to Energy 0.161444 Eh
Thermal correction to Enthalpy 0.162388 Eh
Thermal correction to Gibbs Free Energy 0.112285 Eh
Sum of electronic and zero-point Energies -664.705388 Eh
Sum of electronic and thermal Energies -664.693739 Eh
Sum of electronic and thermal Enthalpies -664.692795 Eh
Sum of electronic and thermal Free Energies -664.742898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4817 -6.0552 0.2000 6.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9180 -81.9401 -82.9311 7.2516 -0.0498 -0.7560

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