GENERAL INFO

Title: 000152204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98919
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: -590.200304719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1781 0.2251 1.4063 1.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7144 -60.8993 -69.4937 -3.8922 10.2161 -6.1639

JOB |

Energies

Energy Value Units
SCF Done: -590.200278740 Eh
Zero-point correction 0.173262 Eh
Thermal correction to Energy 0.186144 Eh
Thermal correction to Enthalpy 0.187088 Eh
Thermal correction to Gibbs Free Energy 0.132997 Eh
Sum of electronic and zero-point Energies -590.027017 Eh
Sum of electronic and thermal Energies -590.014135 Eh
Sum of electronic and thermal Enthalpies -590.013191 Eh
Sum of electronic and thermal Free Energies -590.067282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0289 -0.7553 1.2203 1.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9828 -66.0789 -68.0405 -0.1277 -12.9077 1.9378

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