GENERAL INFO

Title: 000233619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O5
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: -913.320127264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1907 -2.3985 2.1158 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3168 -108.9415 -109.1457 3.7144 -4.9007 -3.0533

JOB |

Energies

Energy Value Units
SCF Done: -913.320114802 Eh
Zero-point correction 0.267175 Eh
Thermal correction to Energy 0.286548 Eh
Thermal correction to Enthalpy 0.287493 Eh
Thermal correction to Gibbs Free Energy 0.217739 Eh
Sum of electronic and zero-point Energies -913.052940 Eh
Sum of electronic and thermal Energies -913.033566 Eh
Sum of electronic and thermal Enthalpies -913.032622 Eh
Sum of electronic and thermal Free Energies -913.102376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8447 -2.2822 -2.3925 3.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6951 -109.9188 -108.7055 -3.9529 -4.8007 2.8588

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