GENERAL INFO

Title: 000029422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22418
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: -339.259794565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4386 -1.2029 0.1281 5.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7063 -36.6846 -35.1563 0.1826 0.3261 0.3234

JOB |

Energies

Energy Value Units
SCF Done: -339.259795171 Eh
Zero-point correction 0.092330 Eh
Thermal correction to Energy 0.099243 Eh
Thermal correction to Enthalpy 0.100188 Eh
Thermal correction to Gibbs Free Energy 0.060919 Eh
Sum of electronic and zero-point Energies -339.167465 Eh
Sum of electronic and thermal Energies -339.160552 Eh
Sum of electronic and thermal Enthalpies -339.159608 Eh
Sum of electronic and thermal Free Energies -339.198876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4367 -1.2179 0.0199 5.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5667 -36.7423 -35.1021 -0.0375 -0.0044 -0.0160

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