GENERAL INFO

Title: 000177168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -476.858262984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7562 -0.7928 -1.3272 4.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3027 -51.9534 -57.8357 0.3440 1.1063 0.5969

JOB |

Energies

Energy Value Units
SCF Done: -476.858200210 Eh
Zero-point correction 0.161757 Eh
Thermal correction to Energy 0.172571 Eh
Thermal correction to Enthalpy 0.173515 Eh
Thermal correction to Gibbs Free Energy 0.125708 Eh
Sum of electronic and zero-point Energies -476.696443 Eh
Sum of electronic and thermal Energies -476.685629 Eh
Sum of electronic and thermal Enthalpies -476.684685 Eh
Sum of electronic and thermal Free Energies -476.732492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9176 -0.8183 0.6942 4.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7125 -51.9011 -57.5826 -0.3394 0.8708 0.1322

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