GENERAL INFO

Title: 000107498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84992
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: -590.185557049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2171 -0.2450 2.1808 2.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1465 -63.8528 -66.3131 -3.1516 1.6098 -1.2231

JOB |

Energies

Energy Value Units
SCF Done: -590.185516642 Eh
Zero-point correction 0.173694 Eh
Thermal correction to Energy 0.186771 Eh
Thermal correction to Enthalpy 0.187715 Eh
Thermal correction to Gibbs Free Energy 0.131632 Eh
Sum of electronic and zero-point Energies -590.011822 Eh
Sum of electronic and thermal Energies -589.998746 Eh
Sum of electronic and thermal Enthalpies -589.997802 Eh
Sum of electronic and thermal Free Energies -590.053884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0908 0.0284 -2.2606 2.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7108 -65.6081 -66.6264 1.4398 -1.8556 -0.5785

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