GENERAL INFO

Title: 000185357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111139
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: -264.111381079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3400 -4.1976 0.0017 5.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2897 -30.9817 -29.5927 -2.0296 0.0046 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -264.111388119 Eh
Zero-point correction 0.086481 Eh
Thermal correction to Energy 0.091746 Eh
Thermal correction to Enthalpy 0.092690 Eh
Thermal correction to Gibbs Free Energy 0.058263 Eh
Sum of electronic and zero-point Energies -264.024907 Eh
Sum of electronic and thermal Energies -264.019642 Eh
Sum of electronic and thermal Enthalpies -264.018698 Eh
Sum of electronic and thermal Free Energies -264.053125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7985 4.5765 0.0017 5.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1712 -32.4508 -29.5929 -2.6144 -0.0064 -0.0016

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