GENERAL INFO

Title: 000115892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93699
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: -589.943754586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9053 1.9312 -2.9384 3.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0952 -52.6064 -74.5265 12.4569 -6.6404 3.7923

JOB |

Energies

Energy Value Units
SCF Done: -589.943760341 Eh
Zero-point correction 0.158975 Eh
Thermal correction to Energy 0.170938 Eh
Thermal correction to Enthalpy 0.171882 Eh
Thermal correction to Gibbs Free Energy 0.120693 Eh
Sum of electronic and zero-point Energies -589.784786 Eh
Sum of electronic and thermal Energies -589.772823 Eh
Sum of electronic and thermal Enthalpies -589.771879 Eh
Sum of electronic and thermal Free Energies -589.823068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9051 -1.7817 -3.0314 3.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0335 -52.5228 -74.6812 12.0017 7.0167 -2.9229

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