GENERAL INFO

Title: 000165393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103838
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: -591.330893257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4287 -2.2048 -1.6059 5.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6114 -64.4221 -65.5407 -4.2044 -2.5627 2.4123

JOB |

Energies

Energy Value Units
SCF Done: -591.330968788 Eh
Zero-point correction 0.195274 Eh
Thermal correction to Energy 0.208560 Eh
Thermal correction to Enthalpy 0.209505 Eh
Thermal correction to Gibbs Free Energy 0.155919 Eh
Sum of electronic and zero-point Energies -591.135695 Eh
Sum of electronic and thermal Energies -591.122408 Eh
Sum of electronic and thermal Enthalpies -591.121464 Eh
Sum of electronic and thermal Free Energies -591.175050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3578 -2.7107 -0.8499 5.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9889 -62.6824 -66.7324 -4.2019 -1.6248 1.7929

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