GENERAL INFO

Title: 000043775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -417.763467685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0242 3.7827 2.4759 4.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0624 -56.2768 -48.5630 -3.6583 2.5466 -2.7617

JOB |

Energies

Energy Value Units
SCF Done: -417.763469490 Eh
Zero-point correction 0.146652 Eh
Thermal correction to Energy 0.156579 Eh
Thermal correction to Enthalpy 0.157524 Eh
Thermal correction to Gibbs Free Energy 0.110494 Eh
Sum of electronic and zero-point Energies -417.616817 Eh
Sum of electronic and thermal Energies -417.606890 Eh
Sum of electronic and thermal Enthalpies -417.605946 Eh
Sum of electronic and thermal Free Energies -417.652975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2747 -4.2219 1.4274 4.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5779 -56.9579 -48.1692 -3.5999 -2.4712 -0.0643

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