GENERAL INFO

Title: 000007152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -665.300428130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2426 0.0153 0.6923 1.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0330 -68.9616 -70.9167 5.5854 -3.1079 6.0142

JOB |

Energies

Energy Value Units
SCF Done: -665.300419583 Eh
Zero-point correction 0.177008 Eh
Thermal correction to Energy 0.190830 Eh
Thermal correction to Enthalpy 0.191774 Eh
Thermal correction to Gibbs Free Energy 0.134156 Eh
Sum of electronic and zero-point Energies -665.123411 Eh
Sum of electronic and thermal Energies -665.109589 Eh
Sum of electronic and thermal Enthalpies -665.108645 Eh
Sum of electronic and thermal Free Energies -665.166264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3003 0.0128 0.5771 1.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5198 -69.1705 -71.1412 5.0491 2.2701 -6.5664

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