GENERAL INFO

Title: 000152160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98958
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: -303.386030269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8638 1.0166 0.6558 1.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2955 -40.9998 -37.4161 0.4721 1.4874 -3.0901

JOB |

Energies

Energy Value Units
SCF Done: -303.386032169 Eh
Zero-point correction 0.115620 Eh
Thermal correction to Energy 0.122835 Eh
Thermal correction to Enthalpy 0.123780 Eh
Thermal correction to Gibbs Free Energy 0.084390 Eh
Sum of electronic and zero-point Energies -303.270412 Eh
Sum of electronic and thermal Energies -303.263197 Eh
Sum of electronic and thermal Enthalpies -303.262253 Eh
Sum of electronic and thermal Free Energies -303.301642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8198 -1.2401 -0.0034 1.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4670 -42.6604 -35.6089 -1.6735 -1.2134 0.6809

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