GENERAL INFO

Title: 000111828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -589.973156454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6024 3.2487 1.0892 4.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8580 -73.7400 -69.7462 16.5518 6.2295 1.5654

JOB |

Energies

Energy Value Units
SCF Done: -589.973162126 Eh
Zero-point correction 0.160945 Eh
Thermal correction to Energy 0.171734 Eh
Thermal correction to Enthalpy 0.172678 Eh
Thermal correction to Gibbs Free Energy 0.124447 Eh
Sum of electronic and zero-point Energies -589.812217 Eh
Sum of electronic and thermal Energies -589.801428 Eh
Sum of electronic and thermal Enthalpies -589.800484 Eh
Sum of electronic and thermal Free Energies -589.848715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2249 -3.7717 -0.2983 4.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5911 -67.5542 -71.0737 19.2867 1.2447 -0.7509

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