GENERAL INFO

Title: 000151939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99104
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: -665.305616554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1317 1.3654 -0.5934 5.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7076 -73.5024 -70.0096 1.4702 3.8764 -1.5404

JOB |

Energies

Energy Value Units
SCF Done: -665.305619964 Eh
Zero-point correction 0.180017 Eh
Thermal correction to Energy 0.192437 Eh
Thermal correction to Enthalpy 0.193381 Eh
Thermal correction to Gibbs Free Energy 0.141496 Eh
Sum of electronic and zero-point Energies -665.125603 Eh
Sum of electronic and thermal Energies -665.113183 Eh
Sum of electronic and thermal Enthalpies -665.112239 Eh
Sum of electronic and thermal Free Energies -665.164124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1569 -1.1141 -0.8449 5.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8402 -73.1574 -69.7581 0.7745 -3.0641 1.3447

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