GENERAL INFO

Title: 000186834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112163
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: -303.391524487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8029 -2.2687 1.8620 4.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6036 -35.8490 -38.2942 -2.8648 4.4811 1.3213

JOB |

Energies

Energy Value Units
SCF Done: -303.391509714 Eh
Zero-point correction 0.114742 Eh
Thermal correction to Energy 0.122304 Eh
Thermal correction to Enthalpy 0.123249 Eh
Thermal correction to Gibbs Free Energy 0.082517 Eh
Sum of electronic and zero-point Energies -303.276768 Eh
Sum of electronic and thermal Energies -303.269205 Eh
Sum of electronic and thermal Enthalpies -303.268261 Eh
Sum of electronic and thermal Free Energies -303.308992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2264 2.1619 0.7348 4.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8130 -36.1124 -36.0355 3.6703 0.7006 -0.1477

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