GENERAL INFO

Title: 000195993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118399
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: -627.940028925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2289 -2.2908 -0.0458 9.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6756 -74.8921 -73.7125 14.9808 1.0605 -1.0628

JOB |

Energies

Energy Value Units
SCF Done: -627.940026599 Eh
Zero-point correction 0.164057 Eh
Thermal correction to Energy 0.175579 Eh
Thermal correction to Enthalpy 0.176523 Eh
Thermal correction to Gibbs Free Energy 0.127007 Eh
Sum of electronic and zero-point Energies -627.775970 Eh
Sum of electronic and thermal Energies -627.764448 Eh
Sum of electronic and thermal Enthalpies -627.763503 Eh
Sum of electronic and thermal Free Energies -627.813020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2511 2.1935 0.1594 9.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8721 -75.0905 -73.6117 -15.3338 -0.5917 -0.6365

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