GENERAL INFO

Title: 000279845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO3
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: -626.719912225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2370 -3.1225 0.0005 4.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7078 -73.6857 -75.6935 -10.8017 0.0016 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -626.719906432 Eh
Zero-point correction 0.143464 Eh
Thermal correction to Energy 0.154028 Eh
Thermal correction to Enthalpy 0.154972 Eh
Thermal correction to Gibbs Free Energy 0.106895 Eh
Sum of electronic and zero-point Energies -626.576443 Eh
Sum of electronic and thermal Energies -626.565879 Eh
Sum of electronic and thermal Enthalpies -626.564935 Eh
Sum of electronic and thermal Free Energies -626.613011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0897 3.2684 0.0005 4.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2084 -74.7737 -75.6935 -10.4882 -0.0019 0.0002

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