GENERAL INFO

Title: 000237552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO3
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: -550.612439673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8507 -1.2830 0.0467 6.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1049 -63.0740 -64.7591 -0.5180 -0.0997 -0.1745

JOB |

Energies

Energy Value Units
SCF Done: -550.612442095 Eh
Zero-point correction 0.130488 Eh
Thermal correction to Energy 0.139748 Eh
Thermal correction to Enthalpy 0.140692 Eh
Thermal correction to Gibbs Free Energy 0.095676 Eh
Sum of electronic and zero-point Energies -550.481954 Eh
Sum of electronic and thermal Energies -550.472694 Eh
Sum of electronic and thermal Enthalpies -550.471750 Eh
Sum of electronic and thermal Free Energies -550.516766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8902 -1.0495 0.0570 6.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4628 -63.0617 -64.7576 -0.5749 -0.1089 -0.1754

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