GENERAL INFO

Title: 000164683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 5
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: -666.466053389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3912 4.5666 -1.2842 4.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6132 -70.1256 -76.3131 8.4822 -3.4280 -3.5084

JOB |

Energies

Energy Value Units
SCF Done: -666.466034861 Eh
Zero-point correction 0.200312 Eh
Thermal correction to Energy 0.214102 Eh
Thermal correction to Enthalpy 0.215046 Eh
Thermal correction to Gibbs Free Energy 0.159273 Eh
Sum of electronic and zero-point Energies -666.265723 Eh
Sum of electronic and thermal Energies -666.251933 Eh
Sum of electronic and thermal Enthalpies -666.250989 Eh
Sum of electronic and thermal Free Energies -666.306762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8099 2.2917 3.9889 4.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8309 -77.1169 -67.8567 -3.2469 -5.8032 3.0499

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