GENERAL INFO

Title: 000280750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO4
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: -666.323216364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7054 -3.5876 0.3589 3.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1354 -72.0149 -91.6847 5.7399 -0.9435 -2.3104

JOB |

Energies

Energy Value Units
SCF Done: -666.323208344 Eh
Zero-point correction 0.186218 Eh
Thermal correction to Energy 0.199686 Eh
Thermal correction to Enthalpy 0.200631 Eh
Thermal correction to Gibbs Free Energy 0.143079 Eh
Sum of electronic and zero-point Energies -666.136990 Eh
Sum of electronic and thermal Energies -666.123522 Eh
Sum of electronic and thermal Enthalpies -666.122578 Eh
Sum of electronic and thermal Free Energies -666.180130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5556 3.6713 -0.1066 3.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4884 -72.5907 -91.9228 -5.4134 0.3674 -0.7859

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