GENERAL INFO

Title: 000122488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91911
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: -303.430908367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7869 -4.5215 0.3302 4.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6098 -39.8413 -34.7229 2.8475 1.2802 -0.7200

JOB |

Energies

Energy Value Units
SCF Done: -303.430896690 Eh
Zero-point correction 0.115594 Eh
Thermal correction to Energy 0.123452 Eh
Thermal correction to Enthalpy 0.124396 Eh
Thermal correction to Gibbs Free Energy 0.083204 Eh
Sum of electronic and zero-point Energies -303.315302 Eh
Sum of electronic and thermal Energies -303.307445 Eh
Sum of electronic and thermal Enthalpies -303.306501 Eh
Sum of electronic and thermal Free Energies -303.347693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6173 -4.5774 -0.4214 4.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7092 -41.0691 -34.6759 -3.0477 1.2374 0.4255

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