GENERAL INFO

Title: 000067058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38916
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: -589.837734036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1356 -3.4813 1.7782 5.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3939 -70.3490 -71.5447 -7.4641 2.4109 -0.9577

JOB |

Energies

Energy Value Units
SCF Done: -589.837731225 Eh
Zero-point correction 0.157696 Eh
Thermal correction to Energy 0.169582 Eh
Thermal correction to Enthalpy 0.170526 Eh
Thermal correction to Gibbs Free Energy 0.118397 Eh
Sum of electronic and zero-point Energies -589.680036 Eh
Sum of electronic and thermal Energies -589.668150 Eh
Sum of electronic and thermal Enthalpies -589.667205 Eh
Sum of electronic and thermal Free Energies -589.719335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7188 -3.9562 1.7041 5.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6729 -71.5754 -71.9088 -6.7059 2.0439 -0.3391

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