GENERAL INFO

Title: 000085381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -664.983594535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1666 -2.9810 0.5907 6.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0727 -71.4592 -73.1862 -15.1229 -1.9821 1.0121

JOB |

Energies

Energy Value Units
SCF Done: -664.983589518 Eh
Zero-point correction 0.163451 Eh
Thermal correction to Energy 0.175653 Eh
Thermal correction to Enthalpy 0.176597 Eh
Thermal correction to Gibbs Free Energy 0.123685 Eh
Sum of electronic and zero-point Energies -664.820139 Eh
Sum of electronic and thermal Energies -664.807937 Eh
Sum of electronic and thermal Enthalpies -664.806992 Eh
Sum of electronic and thermal Free Energies -664.859904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2142 -2.9242 -0.3036 6.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3080 -71.8500 -73.0320 14.9272 -0.9788 -1.6322

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