GENERAL INFO

Title: 000078225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53255
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: -248.175034870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5163 -0.6723 -0.0002 4.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6564 -27.0011 -31.1377 -0.6385 -0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -248.175021952 Eh
Zero-point correction 0.099943 Eh
Thermal correction to Energy 0.106104 Eh
Thermal correction to Enthalpy 0.107048 Eh
Thermal correction to Gibbs Free Energy 0.070831 Eh
Sum of electronic and zero-point Energies -248.075079 Eh
Sum of electronic and thermal Energies -248.068918 Eh
Sum of electronic and thermal Enthalpies -248.067974 Eh
Sum of electronic and thermal Free Energies -248.104191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5521 -0.3569 -0.0002 4.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5395 -26.9372 -31.1377 0.1465 -0.0008 -0.0002

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