GENERAL INFO

Title: 000011719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6994
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: -264.236091340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 -4.5402 -0.3000 4.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8705 -29.5308 -32.3936 -3.0195 0.0369 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -264.236091501 Eh
Zero-point correction 0.089515 Eh
Thermal correction to Energy 0.095798 Eh
Thermal correction to Enthalpy 0.096742 Eh
Thermal correction to Gibbs Free Energy 0.060247 Eh
Sum of electronic and zero-point Energies -264.146577 Eh
Sum of electronic and thermal Energies -264.140293 Eh
Sum of electronic and thermal Enthalpies -264.139349 Eh
Sum of electronic and thermal Free Energies -264.175844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0273 -4.5623 -0.0042 4.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4935 -30.6332 -32.3894 2.7307 0.0522 0.0012

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