GENERAL INFO

Title: 000148676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80046
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: -248.130884888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0805 0.8801 1.6216 2.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8380 -31.9858 -28.6714 1.9967 2.5900 -2.2774

JOB |

Energies

Energy Value Units
SCF Done: -248.130884872 Eh
Zero-point correction 0.099958 Eh
Thermal correction to Energy 0.105672 Eh
Thermal correction to Enthalpy 0.106617 Eh
Thermal correction to Gibbs Free Energy 0.071933 Eh
Sum of electronic and zero-point Energies -248.030927 Eh
Sum of electronic and thermal Energies -248.025213 Eh
Sum of electronic and thermal Enthalpies -248.024268 Eh
Sum of electronic and thermal Free Energies -248.058952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1965 -0.9380 1.5034 2.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3364 -33.1709 -28.2661 1.5910 -2.0233 2.2010

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