GENERAL INFO

Title: 000192802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114443
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: -303.472467912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4789 2.3276 -1.4904 2.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0146 -38.6910 -37.1925 8.6943 -6.5157 2.4189

JOB |

Energies

Energy Value Units
SCF Done: -303.472465981 Eh
Zero-point correction 0.117968 Eh
Thermal correction to Energy 0.125378 Eh
Thermal correction to Enthalpy 0.126322 Eh
Thermal correction to Gibbs Free Energy 0.086178 Eh
Sum of electronic and zero-point Energies -303.354498 Eh
Sum of electronic and thermal Energies -303.347088 Eh
Sum of electronic and thermal Enthalpies -303.346144 Eh
Sum of electronic and thermal Free Energies -303.386288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4570 -2.7582 -0.2271 2.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9332 -40.5348 -35.3263 10.7057 1.8615 0.0736

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