GENERAL INFO

Title: 000278450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176964
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: -666.257298557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0984 -5.3944 1.3912 5.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3960 -80.6752 -82.6184 -0.0672 -2.0356 5.1100

JOB |

Energies

Energy Value Units
SCF Done: -666.257277088 Eh
Zero-point correction 0.182812 Eh
Thermal correction to Energy 0.197760 Eh
Thermal correction to Enthalpy 0.198704 Eh
Thermal correction to Gibbs Free Energy 0.137374 Eh
Sum of electronic and zero-point Energies -666.074466 Eh
Sum of electronic and thermal Energies -666.059517 Eh
Sum of electronic and thermal Enthalpies -666.058573 Eh
Sum of electronic and thermal Free Energies -666.119903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 -4.9855 -2.4874 5.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3897 -88.0086 -79.2958 1.4500 -1.3484 -1.2155

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