GENERAL INFO

Title: 000190979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -551.913326659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6935 2.7276 1.2210 4.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3992 -81.8696 -62.1719 -0.4498 -2.8739 1.4231

JOB |

Energies

Energy Value Units
SCF Done: -551.913340416 Eh
Zero-point correction 0.152981 Eh
Thermal correction to Energy 0.164062 Eh
Thermal correction to Enthalpy 0.165006 Eh
Thermal correction to Gibbs Free Energy 0.114926 Eh
Sum of electronic and zero-point Energies -551.760359 Eh
Sum of electronic and thermal Energies -551.749279 Eh
Sum of electronic and thermal Enthalpies -551.748334 Eh
Sum of electronic and thermal Free Energies -551.798415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6213 2.7064 1.4099 4.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0269 -82.0036 -62.3761 0.2806 -2.7668 0.2226

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