GENERAL INFO

Title: 000073925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42927
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): 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: -627.890818826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4451 -1.8159 0.1631 4.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6227 -70.7562 -74.1486 3.8284 -1.0458 -1.3224

JOB |

Energies

Energy Value Units
SCF Done: -627.890823879 Eh
Zero-point correction 0.164508 Eh
Thermal correction to Energy 0.176543 Eh
Thermal correction to Enthalpy 0.177487 Eh
Thermal correction to Gibbs Free Energy 0.124811 Eh
Sum of electronic and zero-point Energies -627.726316 Eh
Sum of electronic and thermal Energies -627.714281 Eh
Sum of electronic and thermal Enthalpies -627.713337 Eh
Sum of electronic and thermal Free Energies -627.766013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4489 1.8141 0.0234 4.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3488 -70.5913 -74.3170 3.8444 0.8269 1.0192

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