GENERAL INFO

Title: 000084911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54569
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: -400.638436066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0887 2.6753 -0.0021 3.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4540 -54.6920 -44.6309 -4.3211 -1.1977 -2.3553

JOB |

Energies

Energy Value Units
SCF Done: -400.638456782 Eh
Zero-point correction 0.140660 Eh
Thermal correction to Energy 0.148707 Eh
Thermal correction to Enthalpy 0.149651 Eh
Thermal correction to Gibbs Free Energy 0.107281 Eh
Sum of electronic and zero-point Energies -400.497797 Eh
Sum of electronic and thermal Energies -400.489750 Eh
Sum of electronic and thermal Enthalpies -400.488805 Eh
Sum of electronic and thermal Free Energies -400.531176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1259 -2.6458 -0.0307 3.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6845 -55.1632 -44.9286 -4.1687 1.5390 2.7931

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