GENERAL INFO

Title: 000168187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -666.072471563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4303 2.8567 -0.4570 4.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5629 -70.4193 -84.4997 -4.3531 -1.2383 -0.4041

JOB |

Energies

Energy Value Units
SCF Done: -666.072483047 Eh
Zero-point correction 0.172956 Eh
Thermal correction to Energy 0.184941 Eh
Thermal correction to Enthalpy 0.185885 Eh
Thermal correction to Gibbs Free Energy 0.134657 Eh
Sum of electronic and zero-point Energies -665.899527 Eh
Sum of electronic and thermal Energies -665.887542 Eh
Sum of electronic and thermal Enthalpies -665.886598 Eh
Sum of electronic and thermal Free Energies -665.937826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7770 -2.4231 0.0005 4.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5232 -69.9623 -84.6812 -3.9532 0.0043 0.0037

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