GENERAL INFO

Title: 000141497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73311
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: -400.511228688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5235 1.3731 -0.0588 2.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7539 -49.6292 -45.2418 -3.5087 0.1359 -0.4347

JOB |

Energies

Energy Value Units
SCF Done: -400.511218370 Eh
Zero-point correction 0.134577 Eh
Thermal correction to Energy 0.143520 Eh
Thermal correction to Enthalpy 0.144464 Eh
Thermal correction to Gibbs Free Energy 0.099858 Eh
Sum of electronic and zero-point Energies -400.376641 Eh
Sum of electronic and thermal Energies -400.367698 Eh
Sum of electronic and thermal Enthalpies -400.366754 Eh
Sum of electronic and thermal Free Energies -400.411361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5172 1.3491 0.3159 2.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7039 -49.1669 -45.7560 -3.4486 -0.8877 -1.4983

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