GENERAL INFO

Title: 000012254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 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: -303.481340778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5413 -4.4356 -0.0025 4.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9714 -36.4173 -38.6560 -3.3345 -0.0082 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -303.481349929 Eh
Zero-point correction 0.117366 Eh
Thermal correction to Energy 0.124116 Eh
Thermal correction to Enthalpy 0.125060 Eh
Thermal correction to Gibbs Free Energy 0.086952 Eh
Sum of electronic and zero-point Energies -303.363984 Eh
Sum of electronic and thermal Energies -303.357234 Eh
Sum of electronic and thermal Enthalpies -303.356290 Eh
Sum of electronic and thermal Free Energies -303.394398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7738 -4.4010 0.0025 4.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6716 -36.8504 -38.6561 2.7864 -0.0083 -0.0010

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