GENERAL INFO

Title: 000111219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 4
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: -590.178970448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2490 0.5732 1.4879 2.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0440 -63.1447 -68.5105 7.9236 -2.2271 -4.6761

JOB |

Energies

Energy Value Units
SCF Done: -590.178944733 Eh
Zero-point correction 0.172959 Eh
Thermal correction to Energy 0.185477 Eh
Thermal correction to Enthalpy 0.186422 Eh
Thermal correction to Gibbs Free Energy 0.133019 Eh
Sum of electronic and zero-point Energies -590.005985 Eh
Sum of electronic and thermal Energies -589.993467 Eh
Sum of electronic and thermal Enthalpies -589.992523 Eh
Sum of electronic and thermal Free Energies -590.045926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2511 0.4396 -1.5298 2.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4141 -62.1954 -69.3586 -8.0389 -1.5275 4.1264

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