GENERAL INFO

Title: 000075982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47593
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: -343.865155458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.3377 0.0002 0.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7493 -46.7887 -42.3525 0.0002 -5.8395 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -343.865153528 Eh
Zero-point correction 0.167319 Eh
Thermal correction to Energy 0.177243 Eh
Thermal correction to Enthalpy 0.178187 Eh
Thermal correction to Gibbs Free Energy 0.132076 Eh
Sum of electronic and zero-point Energies -343.697834 Eh
Sum of electronic and thermal Energies -343.687911 Eh
Sum of electronic and thermal Enthalpies -343.686967 Eh
Sum of electronic and thermal Free Energies -343.733077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.3378 -0.0002 0.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3375 -46.7860 -42.7643 0.0001 5.4372 0.0002

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