GENERAL INFO

Title: 000139040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 4
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: -704.221003892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6999 1.9296 -0.8662 6.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7964 -79.4674 -81.3081 -8.7590 3.6126 5.3109

JOB |

Energies

Energy Value Units
SCF Done: -704.220978134 Eh
Zero-point correction 0.189405 Eh
Thermal correction to Energy 0.203732 Eh
Thermal correction to Enthalpy 0.204676 Eh
Thermal correction to Gibbs Free Energy 0.147489 Eh
Sum of electronic and zero-point Energies -704.031573 Eh
Sum of electronic and thermal Energies -704.017246 Eh
Sum of electronic and thermal Enthalpies -704.016302 Eh
Sum of electronic and thermal Free Energies -704.073489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6175 2.2415 0.6205 6.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0981 -81.4024 -80.1128 9.4726 2.2107 -5.3521

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