GENERAL INFO

Title: 000151565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -628.026297440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3881 0.5526 0.4328 6.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7055 -63.3615 -77.4189 -5.7889 -0.3377 -0.2813

JOB |

Energies

Energy Value Units
SCF Done: -628.026286784 Eh
Zero-point correction 0.167455 Eh
Thermal correction to Energy 0.178609 Eh
Thermal correction to Enthalpy 0.179553 Eh
Thermal correction to Gibbs Free Energy 0.131098 Eh
Sum of electronic and zero-point Energies -627.858831 Eh
Sum of electronic and thermal Energies -627.847678 Eh
Sum of electronic and thermal Enthalpies -627.846734 Eh
Sum of electronic and thermal Free Energies -627.895189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3845 0.6319 0.3735 6.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7433 -63.1932 -77.4231 -5.8775 -0.2468 -0.5009

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