GENERAL INFO

Title: 000189695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116891
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: -666.030989887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6984 -0.9281 -2.7397 2.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6555 -82.3201 -72.0718 -6.4225 -3.0704 -1.7460

JOB |

Energies

Energy Value Units
SCF Done: -666.030946460 Eh
Zero-point correction 0.172739 Eh
Thermal correction to Energy 0.184646 Eh
Thermal correction to Enthalpy 0.185590 Eh
Thermal correction to Gibbs Free Energy 0.132467 Eh
Sum of electronic and zero-point Energies -665.858208 Eh
Sum of electronic and thermal Energies -665.846300 Eh
Sum of electronic and thermal Enthalpies -665.845356 Eh
Sum of electronic and thermal Free Energies -665.898480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8802 -2.8346 0.2119 2.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7464 -75.3238 -79.6228 5.5178 4.2705 -5.5223

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