GENERAL INFO

Title: 000001313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/955
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: -591.318357798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9545 -1.3129 -1.2681 2.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5695 -67.5325 -70.4855 0.7237 -9.5464 -2.1238

JOB |

Energies

Energy Value Units
SCF Done: -591.318395738 Eh
Zero-point correction 0.196983 Eh
Thermal correction to Energy 0.209626 Eh
Thermal correction to Enthalpy 0.210570 Eh
Thermal correction to Gibbs Free Energy 0.157886 Eh
Sum of electronic and zero-point Energies -591.121412 Eh
Sum of electronic and thermal Energies -591.108770 Eh
Sum of electronic and thermal Enthalpies -591.107826 Eh
Sum of electronic and thermal Free Energies -591.160509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9270 1.2623 -1.3383 2.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4715 -67.2688 -70.7468 1.3075 9.3762 2.1284

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