GENERAL INFO

Title: 000127115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67734
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: -550.716651443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4287 0.0195 0.0003 1.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0766 -50.5913 -67.5883 -14.8241 0.0024 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -550.716653229 Eh
Zero-point correction 0.132403 Eh
Thermal correction to Energy 0.142469 Eh
Thermal correction to Enthalpy 0.143413 Eh
Thermal correction to Gibbs Free Energy 0.097193 Eh
Sum of electronic and zero-point Energies -550.584251 Eh
Sum of electronic and thermal Energies -550.574184 Eh
Sum of electronic and thermal Enthalpies -550.573240 Eh
Sum of electronic and thermal Free Energies -550.619460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4275 0.0635 0.0003 1.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1167 -51.5105 -67.5882 -15.0434 0.0023 -0.0023

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