GENERAL INFO

Title: 000053145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33529
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: -303.432244663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5482 -2.1500 -0.2443 5.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5623 -36.5683 -35.4703 -2.1088 -1.3478 -1.0690

JOB |

Energies

Energy Value Units
SCF Done: -303.432233589 Eh
Zero-point correction 0.116703 Eh
Thermal correction to Energy 0.123975 Eh
Thermal correction to Enthalpy 0.124919 Eh
Thermal correction to Gibbs Free Energy 0.085572 Eh
Sum of electronic and zero-point Energies -303.315531 Eh
Sum of electronic and thermal Energies -303.308258 Eh
Sum of electronic and thermal Enthalpies -303.307314 Eh
Sum of electronic and thermal Free Energies -303.346662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2778 2.6028 0.5424 5.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7696 -37.3936 -35.1076 -2.9106 0.1032 0.5225

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