GENERAL INFO

Title: 000154539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97611
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: -627.924710016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7988 2.4630 2.4832 3.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0392 -72.5719 -82.5879 1.9677 -4.2115 -6.3745

JOB |

Energies

Energy Value Units
SCF Done: -627.924691647 Eh
Zero-point correction 0.165750 Eh
Thermal correction to Energy 0.176765 Eh
Thermal correction to Enthalpy 0.177709 Eh
Thermal correction to Gibbs Free Energy 0.129104 Eh
Sum of electronic and zero-point Energies -627.758942 Eh
Sum of electronic and thermal Energies -627.747926 Eh
Sum of electronic and thermal Enthalpies -627.746982 Eh
Sum of electronic and thermal Free Energies -627.795588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9163 -2.2212 2.6198 3.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4712 -71.7385 -83.6692 3.1625 2.9895 5.7339

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