GENERAL INFO

Title: 000086192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53731
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: -476.857523237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2635 1.5865 -1.0844 3.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9604 -53.5881 -56.7380 1.8303 0.4050 1.3888

JOB |

Energies

Energy Value Units
SCF Done: -476.857596895 Eh
Zero-point correction 0.162281 Eh
Thermal correction to Energy 0.173007 Eh
Thermal correction to Enthalpy 0.173951 Eh
Thermal correction to Gibbs Free Energy 0.126001 Eh
Sum of electronic and zero-point Energies -476.695316 Eh
Sum of electronic and thermal Energies -476.684590 Eh
Sum of electronic and thermal Enthalpies -476.683645 Eh
Sum of electronic and thermal Free Energies -476.731595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3683 1.4286 -0.9785 3.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7492 -53.7211 -56.1428 1.1479 0.3630 1.8704

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