GENERAL INFO

Title: 000165141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 O 1
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: -248.128019863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0921 3.6691 0.0043 3.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5255 -32.9694 -31.1882 -0.2273 -0.0019 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -248.128019156 Eh
Zero-point correction 0.098152 Eh
Thermal correction to Energy 0.104812 Eh
Thermal correction to Enthalpy 0.105756 Eh
Thermal correction to Gibbs Free Energy 0.068127 Eh
Sum of electronic and zero-point Energies -248.029867 Eh
Sum of electronic and thermal Energies -248.023207 Eh
Sum of electronic and thermal Enthalpies -248.022263 Eh
Sum of electronic and thermal Free Energies -248.059892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0571 3.6793 -0.0002 3.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5954 -33.6816 -31.1882 -0.1115 -0.0008 0.0001

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