GENERAL INFO

Title: 000147619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -589.945663594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3366 -3.9719 -0.9588 4.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6496 -68.8002 -70.3227 -13.9968 -2.5099 4.7612

JOB |

Energies

Energy Value Units
SCF Done: -589.945664548 Eh
Zero-point correction 0.160764 Eh
Thermal correction to Energy 0.172048 Eh
Thermal correction to Enthalpy 0.172993 Eh
Thermal correction to Gibbs Free Energy 0.121765 Eh
Sum of electronic and zero-point Energies -589.784901 Eh
Sum of electronic and thermal Energies -589.773616 Eh
Sum of electronic and thermal Enthalpies -589.772672 Eh
Sum of electronic and thermal Free Energies -589.823899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2067 -4.0308 -0.7198 4.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8073 -64.5913 -73.0279 13.3465 4.2164 -1.5667

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