GENERAL INFO

Title: 000255665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.200574370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1249 1.4566 1.7178 3.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8552 -71.4581 -83.6153 3.7567 4.5120 -2.9858

JOB |

Energies

Energy Value Units
SCF Done: -629.200550703 Eh
Zero-point correction 0.187630 Eh
Thermal correction to Energy 0.200715 Eh
Thermal correction to Enthalpy 0.201660 Eh
Thermal correction to Gibbs Free Energy 0.144339 Eh
Sum of electronic and zero-point Energies -629.012920 Eh
Sum of electronic and thermal Energies -628.999835 Eh
Sum of electronic and thermal Enthalpies -628.998891 Eh
Sum of electronic and thermal Free Energies -629.056211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1039 -0.9871 -2.0460 3.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7456 -71.2257 -84.2030 -2.2122 -4.8120 0.1304

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