GENERAL INFO

Title: 000094960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61367
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: -550.721767198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7896 -1.3600 0.0911 5.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5852 -71.2642 -64.4698 -1.2643 0.0536 -0.2301

JOB |

Energies

Energy Value Units
SCF Done: -550.721766554 Eh
Zero-point correction 0.132043 Eh
Thermal correction to Energy 0.142146 Eh
Thermal correction to Enthalpy 0.143090 Eh
Thermal correction to Gibbs Free Energy 0.095537 Eh
Sum of electronic and zero-point Energies -550.589724 Eh
Sum of electronic and thermal Energies -550.579621 Eh
Sum of electronic and thermal Enthalpies -550.578676 Eh
Sum of electronic and thermal Free Energies -550.626229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7982 -1.3261 0.0053 5.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7823 -71.2011 -64.4564 1.2924 -0.0018 0.0326

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