GENERAL INFO

Title: 000156666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -666.276321642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2152 1.4607 0.6667 1.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3999 -78.8228 -76.3357 -0.2541 12.0912 1.7714

JOB |

Energies

Energy Value Units
SCF Done: -666.276259726 Eh
Zero-point correction 0.186778 Eh
Thermal correction to Energy 0.199381 Eh
Thermal correction to Enthalpy 0.200325 Eh
Thermal correction to Gibbs Free Energy 0.147504 Eh
Sum of electronic and zero-point Energies -666.089482 Eh
Sum of electronic and thermal Energies -666.076879 Eh
Sum of electronic and thermal Enthalpies -666.075935 Eh
Sum of electronic and thermal Free Energies -666.128756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2967 1.4766 0.5972 1.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3864 -74.6938 -79.4219 -8.6414 8.4737 -1.7022

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