GENERAL INFO

Title: 000253687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158155
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: -664.818593857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5687 -2.5124 0.1378 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2436 -102.2642 -79.7671 6.5132 -2.5569 0.0324

JOB |

Energies

Energy Value Units
SCF Done: -664.818602568 Eh
Zero-point correction 0.149156 Eh
Thermal correction to Energy 0.160578 Eh
Thermal correction to Enthalpy 0.161522 Eh
Thermal correction to Gibbs Free Energy 0.111411 Eh
Sum of electronic and zero-point Energies -664.669447 Eh
Sum of electronic and thermal Energies -664.658025 Eh
Sum of electronic and thermal Enthalpies -664.657081 Eh
Sum of electronic and thermal Free Energies -664.707192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5928 2.5106 0.0005 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0498 -102.1264 -79.9659 -5.9980 -0.0155 -0.0166

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