GENERAL INFO

Title: 000000739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2351
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: -666.472159423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1804 0.7527 -2.0237 2.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6275 -71.1936 -70.2751 -7.6132 1.1069 9.6095

JOB |

Energies

Energy Value Units
SCF Done: -666.472165473 Eh
Zero-point correction 0.201735 Eh
Thermal correction to Energy 0.215121 Eh
Thermal correction to Enthalpy 0.216065 Eh
Thermal correction to Gibbs Free Energy 0.162823 Eh
Sum of electronic and zero-point Energies -666.270430 Eh
Sum of electronic and thermal Energies -666.257045 Eh
Sum of electronic and thermal Enthalpies -666.256101 Eh
Sum of electronic and thermal Free Energies -666.309343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0623 -0.6498 2.0658 2.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3610 -69.5557 -70.9979 7.5316 -1.4735 9.1511

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