GENERAL INFO

Title: 000171485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107959
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: -400.629019265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1903 1.5487 -0.0008 3.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2182 -50.6081 -50.0149 -3.0729 -0.0041 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -400.629021907 Eh
Zero-point correction 0.137291 Eh
Thermal correction to Energy 0.146304 Eh
Thermal correction to Enthalpy 0.147248 Eh
Thermal correction to Gibbs Free Energy 0.103457 Eh
Sum of electronic and zero-point Energies -400.491731 Eh
Sum of electronic and thermal Energies -400.482718 Eh
Sum of electronic and thermal Enthalpies -400.481774 Eh
Sum of electronic and thermal Free Energies -400.525565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2011 1.5261 0.0012 3.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1400 -50.6882 -50.0149 3.3388 -0.0025 -0.0002

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