GENERAL INFO

Title: 000253686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158156
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: -664.815257880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2089 -4.8977 1.1220 5.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0514 -92.2365 -80.2777 -9.8072 0.3987 2.6354

JOB |

Energies

Energy Value Units
SCF Done: -664.815196205 Eh
Zero-point correction 0.148515 Eh
Thermal correction to Energy 0.160214 Eh
Thermal correction to Enthalpy 0.161158 Eh
Thermal correction to Gibbs Free Energy 0.109868 Eh
Sum of electronic and zero-point Energies -664.666681 Eh
Sum of electronic and thermal Energies -664.654982 Eh
Sum of electronic and thermal Enthalpies -664.654038 Eh
Sum of electronic and thermal Free Energies -664.705328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5245 -4.9379 0.0370 5.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4580 -90.5935 -79.8774 -11.6405 -0.0958 -0.0339

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