GENERAL INFO

Title: 000145917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78996
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: -742.423982898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7981 0.3360 -1.7186 1.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6327 -68.5643 -92.9334 0.1444 4.7362 5.4486

JOB |

Energies

Energy Value Units
SCF Done: -742.423980023 Eh
Zero-point correction 0.197674 Eh
Thermal correction to Energy 0.212364 Eh
Thermal correction to Enthalpy 0.213308 Eh
Thermal correction to Gibbs Free Energy 0.154686 Eh
Sum of electronic and zero-point Energies -742.226306 Eh
Sum of electronic and thermal Energies -742.211616 Eh
Sum of electronic and thermal Enthalpies -742.210672 Eh
Sum of electronic and thermal Free Energies -742.269294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7268 0.2765 -1.7602 1.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3127 -68.3078 -93.1964 0.6026 3.8780 4.5439

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