GENERAL INFO

Title: 000000469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5045
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: -590.193681985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6414 1.2883 0.1162 1.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5171 -62.4989 -69.7172 -1.4599 -9.1015 -2.6777

JOB |

Energies

Energy Value Units
SCF Done: -590.193677371 Eh
Zero-point correction 0.174112 Eh
Thermal correction to Energy 0.186906 Eh
Thermal correction to Enthalpy 0.187850 Eh
Thermal correction to Gibbs Free Energy 0.132162 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 -590.061516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6491 -1.2584 -0.2818 1.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7047 -62.0637 -70.1156 0.2831 9.3061 -1.5985

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