GENERAL INFO

Title: 000051905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -667.239291842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5650 0.8370 0.1329 1.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4622 -85.5094 -81.5859 5.7203 6.1363 1.5449

JOB |

Energies

Energy Value Units
SCF Done: -667.239285443 Eh
Zero-point correction 0.193123 Eh
Thermal correction to Energy 0.206659 Eh
Thermal correction to Enthalpy 0.207603 Eh
Thermal correction to Gibbs Free Energy 0.151294 Eh
Sum of electronic and zero-point Energies -667.046163 Eh
Sum of electronic and thermal Energies -667.032626 Eh
Sum of electronic and thermal Enthalpies -667.031682 Eh
Sum of electronic and thermal Free Energies -667.087991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5844 -0.8116 0.1942 1.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3999 -83.5903 -83.5075 -8.1342 -2.4689 2.2112

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