GENERAL INFO

Title: 000026086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 2 O 2
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: -418.974429703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1165 -0.4604 1.1822 3.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9579 -45.7852 -48.4326 10.9126 -0.6501 2.2568

JOB |

Energies

Energy Value Units
SCF Done: -418.974432600 Eh
Zero-point correction 0.170411 Eh
Thermal correction to Energy 0.181039 Eh
Thermal correction to Enthalpy 0.181983 Eh
Thermal correction to Gibbs Free Energy 0.134066 Eh
Sum of electronic and zero-point Energies -418.804021 Eh
Sum of electronic and thermal Energies -418.793393 Eh
Sum of electronic and thermal Enthalpies -418.792449 Eh
Sum of electronic and thermal Free Energies -418.840366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1137 0.1551 1.2666 3.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8753 -45.2326 -49.2000 10.6562 2.9406 -1.4890

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