GENERAL INFO

Title: 000001054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -591.109672782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3995 0.9252 -1.5868 2.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2458 -67.4544 -72.7042 3.9064 -2.5571 -0.5117

JOB |

Energies

Energy Value Units
SCF Done: -591.109686887 Eh
Zero-point correction 0.180850 Eh
Thermal correction to Energy 0.193520 Eh
Thermal correction to Enthalpy 0.194464 Eh
Thermal correction to Gibbs Free Energy 0.142285 Eh
Sum of electronic and zero-point Energies -590.928837 Eh
Sum of electronic and thermal Energies -590.916167 Eh
Sum of electronic and thermal Enthalpies -590.915223 Eh
Sum of electronic and thermal Free Energies -590.967402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3613 1.1538 1.4658 2.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5422 -67.0169 -72.8739 -4.2671 -2.0740 -0.0375

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