GENERAL INFO

Title: 000165627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103763
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: -590.193680591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6443 -1.2860 0.1206 1.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4978 -62.4737 -69.7562 1.4372 -9.1070 2.6508

JOB |

Energies

Energy Value Units
SCF Done: -590.193677267 Eh
Zero-point correction 0.174113 Eh
Thermal correction to Energy 0.186906 Eh
Thermal correction to Enthalpy 0.187851 Eh
Thermal correction to Gibbs Free Energy 0.132165 Eh
Sum of electronic and zero-point Energies -590.019565 Eh
Sum of electronic and thermal Energies -590.006771 Eh
Sum of electronic and thermal Enthalpies -590.005827 Eh
Sum of electronic and thermal Free Energies -590.061512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6497 -1.2576 -0.2819 1.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6962 -62.0626 -70.1233 -0.2866 -9.3083 -1.6015

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