GENERAL INFO

Title: 000094744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -401.832256745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0442 1.2610 -1.4292 1.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4507 -45.0722 -51.8874 3.1386 3.1203 3.7589

JOB |

Energies

Energy Value Units
SCF Done: -401.832251367 Eh
Zero-point correction 0.159185 Eh
Thermal correction to Energy 0.169173 Eh
Thermal correction to Enthalpy 0.170118 Eh
Thermal correction to Gibbs Free Energy 0.124666 Eh
Sum of electronic and zero-point Energies -401.673067 Eh
Sum of electronic and thermal Energies -401.663078 Eh
Sum of electronic and thermal Enthalpies -401.662134 Eh
Sum of electronic and thermal Free Energies -401.707585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0774 1.0082 -1.6161 1.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9991 -43.7009 -52.8893 3.1763 2.5696 2.8149

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