GENERAL INFO

Title: 000092403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60002
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: -476.857317725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3139 -1.5197 -0.9974 3.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5784 -53.6255 -57.5095 -2.8914 0.1144 -0.5976

JOB |

Energies

Energy Value Units
SCF Done: -476.857327654 Eh
Zero-point correction 0.162806 Eh
Thermal correction to Energy 0.173489 Eh
Thermal correction to Enthalpy 0.174433 Eh
Thermal correction to Gibbs Free Energy 0.126162 Eh
Sum of electronic and zero-point Energies -476.694522 Eh
Sum of electronic and thermal Energies -476.683839 Eh
Sum of electronic and thermal Enthalpies -476.682895 Eh
Sum of electronic and thermal Free Energies -476.731166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6196 0.4276 1.0011 3.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2117 -52.2814 -57.3939 0.8876 -0.0225 -0.7362

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