GENERAL INFO

Title: 000010456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -590.184425522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4916 1.2613 2.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5359 -75.6538 -63.3610 0.0029 -0.0177 -0.2456

JOB |

Energies

Energy Value Units
SCF Done: -590.184427460 Eh
Zero-point correction 0.174003 Eh
Thermal correction to Energy 0.186733 Eh
Thermal correction to Enthalpy 0.187677 Eh
Thermal correction to Gibbs Free Energy 0.131308 Eh
Sum of electronic and zero-point Energies -590.010424 Eh
Sum of electronic and thermal Energies -589.997695 Eh
Sum of electronic and thermal Enthalpies -589.996751 Eh
Sum of electronic and thermal Free Energies -590.053119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.6467 0.8913 2.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5354 -75.6096 -63.4870 0.0010 0.0152 -1.5688

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