GENERAL INFO

Title: 000108831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85729
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: -400.592918445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1661 -1.1680 1.1339 2.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0387 -50.7630 -47.4901 -4.3596 4.3673 0.3844

JOB |

Energies

Energy Value Units
SCF Done: -400.592919211 Eh
Zero-point correction 0.136258 Eh
Thermal correction to Energy 0.146119 Eh
Thermal correction to Enthalpy 0.147063 Eh
Thermal correction to Gibbs Free Energy 0.099669 Eh
Sum of electronic and zero-point Energies -400.456661 Eh
Sum of electronic and thermal Energies -400.446800 Eh
Sum of electronic and thermal Enthalpies -400.445856 Eh
Sum of electronic and thermal Free Energies -400.493250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1281 -1.1384 1.2005 2.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6192 -51.0917 -47.6614 -3.7070 4.5648 0.8469

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