GENERAL INFO

Title: 000012962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -264.178611140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0000 0.6315 0.0002 5.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5428 -29.5691 -28.6935 1.4776 -0.0008 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -264.178611336 Eh
Zero-point correction 0.088591 Eh
Thermal correction to Energy 0.094595 Eh
Thermal correction to Enthalpy 0.095539 Eh
Thermal correction to Gibbs Free Energy 0.059789 Eh
Sum of electronic and zero-point Energies -264.090020 Eh
Sum of electronic and thermal Energies -264.084017 Eh
Sum of electronic and thermal Enthalpies -264.083072 Eh
Sum of electronic and thermal Free Energies -264.118822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9907 0.7013 0.0002 5.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5721 -29.6168 -28.6935 1.0516 -0.0010 0.0005

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