GENERAL INFO

Title: 000025418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17536
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: -303.389602659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1184 -3.3949 -0.7095 4.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4429 -36.5892 -36.1299 -3.7906 -1.0418 -0.6496

JOB |

Energies

Energy Value Units
SCF Done: -303.389583622 Eh
Zero-point correction 0.114751 Eh
Thermal correction to Energy 0.122270 Eh
Thermal correction to Enthalpy 0.123214 Eh
Thermal correction to Gibbs Free Energy 0.082775 Eh
Sum of electronic and zero-point Energies -303.274833 Eh
Sum of electronic and thermal Energies -303.267313 Eh
Sum of electronic and thermal Enthalpies -303.266369 Eh
Sum of electronic and thermal Free Energies -303.306809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6342 3.8492 0.0004 4.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5378 -38.4046 -35.9043 4.4381 0.0036 -0.0022

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