GENERAL INFO

Title: 000011696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -552.017427160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0440 2.8656 1.7925 3.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4795 -59.9931 -59.3154 -5.9696 -3.4055 -0.6761

JOB |

Energies

Energy Value Units
SCF Done: -552.017496661 Eh
Zero-point correction 0.167890 Eh
Thermal correction to Energy 0.179393 Eh
Thermal correction to Enthalpy 0.180338 Eh
Thermal correction to Gibbs Free Energy 0.131106 Eh
Sum of electronic and zero-point Energies -551.849607 Eh
Sum of electronic and thermal Energies -551.838103 Eh
Sum of electronic and thermal Enthalpies -551.837159 Eh
Sum of electronic and thermal Free Energies -551.886391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3717 -0.2436 2.0429 3.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4398 -73.8861 -58.4978 -0.7913 -0.8558 -0.7894

Report data Creative Commons License
This HTML file Creative Commons License