GENERAL INFO

Title: 000124550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90717
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: -339.271694692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5219 0.6215 -0.9628 2.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2667 -33.4703 -33.8936 1.8099 8.1233 2.2107

JOB |

Energies

Energy Value Units
SCF Done: -339.271692665 Eh
Zero-point correction 0.091557 Eh
Thermal correction to Energy 0.098695 Eh
Thermal correction to Enthalpy 0.099640 Eh
Thermal correction to Gibbs Free Energy 0.060070 Eh
Sum of electronic and zero-point Energies -339.180136 Eh
Sum of electronic and thermal Energies -339.172997 Eh
Sum of electronic and thermal Enthalpies -339.172053 Eh
Sum of electronic and thermal Free Energies -339.211623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6150 0.8815 0.2390 2.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5054 -34.9275 -31.5209 2.6624 6.9999 0.5511

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