GENERAL INFO

Title: 000219585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO4
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: -590.169957524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4925 -1.3087 1.7720 2.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2341 -61.3313 -66.5307 1.9465 -4.0265 7.9584

JOB |

Energies

Energy Value Units
SCF Done: -590.169988014 Eh
Zero-point correction 0.173378 Eh
Thermal correction to Energy 0.185902 Eh
Thermal correction to Enthalpy 0.186846 Eh
Thermal correction to Gibbs Free Energy 0.133297 Eh
Sum of electronic and zero-point Energies -589.996610 Eh
Sum of electronic and thermal Energies -589.984086 Eh
Sum of electronic and thermal Enthalpies -589.983142 Eh
Sum of electronic and thermal Free Energies -590.036691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0424 0.3100 -1.6768 2.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8769 -59.0690 -67.7254 3.4359 -7.1172 -1.9363

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