GENERAL INFO

Title: 000147150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78245
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: -339.313402656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5704 3.9522 0.0320 3.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3890 -39.5680 -34.2080 2.9002 0.0637 -0.0705

JOB |

Energies

Energy Value Units
SCF Done: -339.313405179 Eh
Zero-point correction 0.092261 Eh
Thermal correction to Energy 0.099102 Eh
Thermal correction to Enthalpy 0.100046 Eh
Thermal correction to Gibbs Free Energy 0.061371 Eh
Sum of electronic and zero-point Energies -339.221144 Eh
Sum of electronic and thermal Energies -339.214303 Eh
Sum of electronic and thermal Enthalpies -339.213359 Eh
Sum of electronic and thermal Free Energies -339.252034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4521 -3.9675 0.0222 3.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2423 -39.9602 -34.2075 2.4448 -0.0682 0.0565

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