GENERAL INFO

Title: 000125673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -742.239468096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4112 3.7460 0.7231 4.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8329 -89.2224 -88.5135 -9.8384 -0.8179 -0.4024

JOB |

Energies

Energy Value Units
SCF Done: -742.239475472 Eh
Zero-point correction 0.195642 Eh
Thermal correction to Energy 0.210125 Eh
Thermal correction to Enthalpy 0.211069 Eh
Thermal correction to Gibbs Free Energy 0.152512 Eh
Sum of electronic and zero-point Energies -742.043834 Eh
Sum of electronic and thermal Energies -742.029351 Eh
Sum of electronic and thermal Enthalpies -742.028407 Eh
Sum of electronic and thermal Free Energies -742.086963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3576 3.7885 0.5932 4.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0944 -88.5067 -88.5688 -10.0679 -0.4776 -0.7502

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