GENERAL INFO

Title: 000174512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: -343.884671716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5623 0.2753 -1.2094 1.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9397 -48.4081 -38.9629 8.2333 -5.1894 1.7582

JOB |

Energies

Energy Value Units
SCF Done: -343.884660496 Eh
Zero-point correction 0.166876 Eh
Thermal correction to Energy 0.176503 Eh
Thermal correction to Enthalpy 0.177447 Eh
Thermal correction to Gibbs Free Energy 0.132361 Eh
Sum of electronic and zero-point Energies -343.717784 Eh
Sum of electronic and thermal Energies -343.708157 Eh
Sum of electronic and thermal Enthalpies -343.707213 Eh
Sum of electronic and thermal Free Energies -343.752300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5870 -0.3424 -1.1802 1.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6744 -48.6710 -38.9923 8.5237 4.8537 -1.3378

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