GENERAL INFO

Title: 000244582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO5
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: -666.482849747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0028 0.7668 -0.0491 1.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8713 -71.6228 -63.2555 0.5198 -5.9150 -1.1628

JOB |

Energies

Energy Value Units
SCF Done: -666.482790339 Eh
Zero-point correction 0.202835 Eh
Thermal correction to Energy 0.215776 Eh
Thermal correction to Enthalpy 0.216720 Eh
Thermal correction to Gibbs Free Energy 0.165252 Eh
Sum of electronic and zero-point Energies -666.279955 Eh
Sum of electronic and thermal Energies -666.267015 Eh
Sum of electronic and thermal Enthalpies -666.266071 Eh
Sum of electronic and thermal Free Energies -666.317538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7618 -0.9947 0.1627 1.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3358 -72.1353 -61.0947 2.0761 0.4100 -0.1708

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