GENERAL INFO

Title: 000008440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 4
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: -703.127545128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9735 1.9902 -0.0972 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9926 -81.6162 -82.3450 -8.0526 3.3345 -0.4246

JOB |

Energies

Energy Value Units
SCF Done: -703.127501010 Eh
Zero-point correction 0.170234 Eh
Thermal correction to Energy 0.183142 Eh
Thermal correction to Enthalpy 0.184086 Eh
Thermal correction to Gibbs Free Energy 0.128795 Eh
Sum of electronic and zero-point Energies -702.957267 Eh
Sum of electronic and thermal Energies -702.944359 Eh
Sum of electronic and thermal Enthalpies -702.943415 Eh
Sum of electronic and thermal Free Energies -702.998706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8851 2.0329 0.4211 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2612 -80.3227 -82.4878 -9.8690 1.4307 -0.3309

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