GENERAL INFO

Title: 000138550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -591.268773819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7650 1.1224 1.0772 4.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9182 -75.7251 -66.9988 -5.7240 -1.7587 -3.7705

JOB |

Energies

Energy Value Units
SCF Done: -591.268785468 Eh
Zero-point correction 0.195976 Eh
Thermal correction to Energy 0.208801 Eh
Thermal correction to Enthalpy 0.209745 Eh
Thermal correction to Gibbs Free Energy 0.157182 Eh
Sum of electronic and zero-point Energies -591.072810 Eh
Sum of electronic and thermal Energies -591.059985 Eh
Sum of electronic and thermal Enthalpies -591.059040 Eh
Sum of electronic and thermal Free Energies -591.111604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8472 0.5123 -1.2380 4.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2174 -78.3518 -66.1904 4.3080 -0.4801 2.5307

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