GENERAL INFO

Title: 000163559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100967
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: -589.915854422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2132 2.0457 0.0153 4.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3848 -67.9304 -74.1471 -4.3905 0.0014 -0.0166

JOB |

Energies

Energy Value Units
SCF Done: -589.915856882 Eh
Zero-point correction 0.158890 Eh
Thermal correction to Energy 0.170610 Eh
Thermal correction to Enthalpy 0.171554 Eh
Thermal correction to Gibbs Free Energy 0.118781 Eh
Sum of electronic and zero-point Energies -589.756967 Eh
Sum of electronic and thermal Energies -589.745247 Eh
Sum of electronic and thermal Enthalpies -589.744302 Eh
Sum of electronic and thermal Free Energies -589.797076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2381 1.9935 0.0159 4.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7364 -67.8928 -74.1470 -4.8635 0.0276 -0.0258

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