GENERAL INFO

Title: 000298517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -588.646870998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4700 0.1802 -0.0642 8.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1797 -59.7231 -72.0049 6.5100 0.0194 0.1379

JOB |

Energies

Energy Value Units
SCF Done: -588.646871868 Eh
Zero-point correction 0.136654 Eh
Thermal correction to Energy 0.147136 Eh
Thermal correction to Enthalpy 0.148080 Eh
Thermal correction to Gibbs Free Energy 0.099501 Eh
Sum of electronic and zero-point Energies -588.510217 Eh
Sum of electronic and thermal Energies -588.499736 Eh
Sum of electronic and thermal Enthalpies -588.498792 Eh
Sum of electronic and thermal Free Energies -588.547371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4702 -0.1868 0.0006 8.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9447 -59.7193 -72.0063 6.2112 0.0068 0.0090

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