GENERAL INFO

Title: 000179809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 3
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: -516.105799765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8939 -1.0661 1.0946 4.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0473 -59.1055 -65.6606 -2.2293 3.7458 -0.2915

JOB |

Energies

Energy Value Units
SCF Done: -516.105795829 Eh
Zero-point correction 0.190144 Eh
Thermal correction to Energy 0.202199 Eh
Thermal correction to Enthalpy 0.203143 Eh
Thermal correction to Gibbs Free Energy 0.151360 Eh
Sum of electronic and zero-point Energies -515.915652 Eh
Sum of electronic and thermal Energies -515.903597 Eh
Sum of electronic and thermal Enthalpies -515.902653 Eh
Sum of electronic and thermal Free Energies -515.954435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0185 1.1542 -0.1210 4.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9163 -59.3877 -64.1833 -2.9487 -0.8451 -0.9788

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