GENERAL INFO

Title: 000188982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117381
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: -248.152103703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6535 -1.1796 -0.4078 2.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6240 -29.6404 -28.4378 -3.0050 2.0895 1.5137

JOB |

Energies

Energy Value Units
SCF Done: -248.152110968 Eh
Zero-point correction 0.099046 Eh
Thermal correction to Energy 0.105530 Eh
Thermal correction to Enthalpy 0.106475 Eh
Thermal correction to Gibbs Free Energy 0.069329 Eh
Sum of electronic and zero-point Energies -248.053065 Eh
Sum of electronic and thermal Energies -248.046581 Eh
Sum of electronic and thermal Enthalpies -248.045636 Eh
Sum of electronic and thermal Free Energies -248.082782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6260 -1.2023 0.4497 2.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4485 -29.5256 -28.8575 2.7238 2.7959 -1.7037

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