GENERAL INFO

Title: 000135601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 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: -532.093397564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4966 1.9823 0.9614 2.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9901 -72.5538 -56.1948 4.0160 -3.4448 3.4552

JOB |

Energies

Energy Value Units
SCF Done: -532.093405374 Eh
Zero-point correction 0.177312 Eh
Thermal correction to Energy 0.189961 Eh
Thermal correction to Enthalpy 0.190905 Eh
Thermal correction to Gibbs Free Energy 0.136785 Eh
Sum of electronic and zero-point Energies -531.916093 Eh
Sum of electronic and thermal Energies -531.903444 Eh
Sum of electronic and thermal Enthalpies -531.902500 Eh
Sum of electronic and thermal Free Energies -531.956621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9161 0.8472 1.6443 2.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7362 -68.6890 -58.1920 7.8472 0.2809 -5.3868

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