GENERAL INFO

Title: 000006228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3804
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: -248.175034897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5163 -0.6722 -0.0001 4.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6565 -27.0011 -31.1377 -0.6385 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -248.175021979 Eh
Zero-point correction 0.099942 Eh
Thermal correction to Energy 0.106104 Eh
Thermal correction to Enthalpy 0.107048 Eh
Thermal correction to Gibbs Free Energy 0.070830 Eh
Sum of electronic and zero-point Energies -248.075080 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 -248.104192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5521 -0.3568 0.0001 4.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5395 -26.9371 -31.1377 -0.1464 -0.0001 0.0000

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