GENERAL INFO

Title: 000114827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90051
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: -666.276264237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7045 -0.8216 1.1865 3.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4473 -77.4615 -75.9752 -1.3196 5.4334 0.0859

JOB |

Energies

Energy Value Units
SCF Done: -666.276269243 Eh
Zero-point correction 0.186670 Eh
Thermal correction to Energy 0.199330 Eh
Thermal correction to Enthalpy 0.200274 Eh
Thermal correction to Gibbs Free Energy 0.147053 Eh
Sum of electronic and zero-point Energies -666.089599 Eh
Sum of electronic and thermal Energies -666.076940 Eh
Sum of electronic and thermal Enthalpies -666.075995 Eh
Sum of electronic and thermal Free Energies -666.129216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6943 0.7965 -1.2264 3.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6309 -77.4090 -76.1057 1.1927 -5.4629 0.0923

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