GENERAL INFO

Title: 000225163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO5
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: -665.198828396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4895 0.0160 3.3319 4.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0804 -71.8359 -72.5686 1.2083 5.4008 -1.1269

JOB |

Energies

Energy Value Units
SCF Done: -665.198830734 Eh
Zero-point correction 0.175844 Eh
Thermal correction to Energy 0.189499 Eh
Thermal correction to Enthalpy 0.190443 Eh
Thermal correction to Gibbs Free Energy 0.133192 Eh
Sum of electronic and zero-point Energies -665.022987 Eh
Sum of electronic and thermal Energies -665.009332 Eh
Sum of electronic and thermal Enthalpies -665.008388 Eh
Sum of electronic and thermal Free Energies -665.065639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8723 -1.7121 -2.3131 4.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7565 -69.1883 -72.9393 2.4055 5.5179 1.2250

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