GENERAL INFO

Title: 000065083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 3
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: -550.719023025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1948 1.5392 0.0002 3.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8348 -54.0658 -67.5725 -3.3931 0.0038 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -550.719028684 Eh
Zero-point correction 0.132670 Eh
Thermal correction to Energy 0.142652 Eh
Thermal correction to Enthalpy 0.143596 Eh
Thermal correction to Gibbs Free Energy 0.097596 Eh
Sum of electronic and zero-point Energies -550.586358 Eh
Sum of electronic and thermal Energies -550.576377 Eh
Sum of electronic and thermal Enthalpies -550.575432 Eh
Sum of electronic and thermal Free Energies -550.621432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1550 -1.6193 -0.0005 3.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6842 -54.2184 -67.5728 3.3455 -0.0022 -0.0026

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