GENERAL INFO

Title: 000274436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169887
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: -666.282679861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1417 -0.8841 -1.1210 2.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7112 -71.1296 -86.1456 10.3613 3.4218 -3.6729

JOB |

Energies

Energy Value Units
SCF Done: -666.282691483 Eh
Zero-point correction 0.185664 Eh
Thermal correction to Energy 0.199493 Eh
Thermal correction to Enthalpy 0.200437 Eh
Thermal correction to Gibbs Free Energy 0.143437 Eh
Sum of electronic and zero-point Energies -666.097028 Eh
Sum of electronic and thermal Energies -666.083198 Eh
Sum of electronic and thermal Enthalpies -666.082254 Eh
Sum of electronic and thermal Free Energies -666.139255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3739 -0.7057 -0.6999 2.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5910 -78.8938 -81.8476 5.3016 -1.7584 -7.4180

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