GENERAL INFO

Title: 000190978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113952
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: -591.356189034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2305 1.0432 -3.6621 3.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0204 -71.7921 -63.4296 4.1020 -7.9676 4.3026

JOB |

Energies

Energy Value Units
SCF Done: -591.356178415 Eh
Zero-point correction 0.196690 Eh
Thermal correction to Energy 0.209961 Eh
Thermal correction to Enthalpy 0.210905 Eh
Thermal correction to Gibbs Free Energy 0.155452 Eh
Sum of electronic and zero-point Energies -591.159489 Eh
Sum of electronic and thermal Energies -591.146217 Eh
Sum of electronic and thermal Enthalpies -591.145273 Eh
Sum of electronic and thermal Free Energies -591.200727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3728 -1.5763 -3.4538 3.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5763 -63.9921 -70.7260 -1.8331 -8.5682 4.9927

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