GENERAL INFO

Title: 000153119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98386
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: -303.362387615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7411 -3.5359 0.1542 3.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2486 -39.6295 -33.9193 -2.6580 -3.1462 -0.6443

JOB |

Energies

Energy Value Units
SCF Done: -303.362368359 Eh
Zero-point correction 0.117062 Eh
Thermal correction to Energy 0.123397 Eh
Thermal correction to Enthalpy 0.124341 Eh
Thermal correction to Gibbs Free Energy 0.087346 Eh
Sum of electronic and zero-point Energies -303.245306 Eh
Sum of electronic and thermal Energies -303.238971 Eh
Sum of electronic and thermal Enthalpies -303.238027 Eh
Sum of electronic and thermal Free Energies -303.275023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7196 3.4253 0.9087 3.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6688 -38.4718 -35.7181 1.8908 4.1794 -2.4768

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