GENERAL INFO

Title: 000011554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -339.257744149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4886 0.3148 0.0009 0.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9628 -39.8102 -34.8848 12.1389 0.0171 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -339.257749815 Eh
Zero-point correction 0.090648 Eh
Thermal correction to Energy 0.097148 Eh
Thermal correction to Enthalpy 0.098092 Eh
Thermal correction to Gibbs Free Energy 0.060146 Eh
Sum of electronic and zero-point Energies -339.167102 Eh
Sum of electronic and thermal Energies -339.160602 Eh
Sum of electronic and thermal Enthalpies -339.159658 Eh
Sum of electronic and thermal Free Energies -339.197604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4723 0.3387 -0.0005 0.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7724 -40.9936 -34.8848 -11.4448 0.0006 -0.0007

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