GENERAL INFO

Title: 000041231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27527
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: -666.077128048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6998 -2.2236 0.0005 2.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9726 -75.9836 -81.3220 -25.2388 0.0014 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -666.077127995 Eh
Zero-point correction 0.171402 Eh
Thermal correction to Energy 0.183776 Eh
Thermal correction to Enthalpy 0.184720 Eh
Thermal correction to Gibbs Free Energy 0.132663 Eh
Sum of electronic and zero-point Energies -665.905726 Eh
Sum of electronic and thermal Energies -665.893352 Eh
Sum of electronic and thermal Enthalpies -665.892408 Eh
Sum of electronic and thermal Free Energies -665.944465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7912 2.1928 -0.0005 2.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8673 -78.1308 -81.3217 26.1095 -0.0012 -0.0013

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