GENERAL INFO

Title: 000141315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73452
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: -400.646145263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3358 -0.6947 -0.1717 6.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2683 -45.0844 -46.9920 -0.2125 -0.1505 -0.4743

JOB |

Energies

Energy Value Units
SCF Done: -400.646142329 Eh
Zero-point correction 0.139177 Eh
Thermal correction to Energy 0.147283 Eh
Thermal correction to Enthalpy 0.148227 Eh
Thermal correction to Gibbs Free Energy 0.106983 Eh
Sum of electronic and zero-point Energies -400.506965 Eh
Sum of electronic and thermal Energies -400.498859 Eh
Sum of electronic and thermal Enthalpies -400.497915 Eh
Sum of electronic and thermal Free Energies -400.539160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3365 -0.6694 -0.2334 6.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3079 -45.0633 -47.0249 -0.2628 -0.2651 -0.4128

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