GENERAL INFO

Title: 000111146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 2
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: -400.532757763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1244 -0.1938 -0.7595 5.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5555 -46.7109 -48.1455 2.4805 -1.6517 0.2611

JOB |

Energies

Energy Value Units
SCF Done: -400.532771346 Eh
Zero-point correction 0.136266 Eh
Thermal correction to Energy 0.145414 Eh
Thermal correction to Enthalpy 0.146359 Eh
Thermal correction to Gibbs Free Energy 0.101868 Eh
Sum of electronic and zero-point Energies -400.396505 Eh
Sum of electronic and thermal Energies -400.387357 Eh
Sum of electronic and thermal Enthalpies -400.386413 Eh
Sum of electronic and thermal Free Energies -400.430903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9866 1.3896 -0.2774 5.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2209 -48.9618 -47.7498 4.2661 -0.0776 0.3212

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