GENERAL INFO

Title: 000006578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3531
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: -248.198519378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8065 -4.0276 0.0256 4.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0543 -32.4575 -31.4779 -3.1658 0.0806 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -248.198515443 Eh
Zero-point correction 0.100515 Eh
Thermal correction to Energy 0.105865 Eh
Thermal correction to Enthalpy 0.106810 Eh
Thermal correction to Gibbs Free Energy 0.072304 Eh
Sum of electronic and zero-point Energies -248.098001 Eh
Sum of electronic and thermal Energies -248.092650 Eh
Sum of electronic and thermal Enthalpies -248.091706 Eh
Sum of electronic and thermal Free Energies -248.126212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0018 -3.9835 -0.0118 4.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7092 -33.1969 -31.4777 2.8424 0.0742 -0.0033

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