GENERAL INFO

Title: 000014039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9595
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: -264.195763026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4242 -2.5941 0.5094 2.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5734 -32.3243 -29.1176 4.7554 -0.7090 1.0758

JOB |

Energies

Energy Value Units
SCF Done: -264.195768497 Eh
Zero-point correction 0.088937 Eh
Thermal correction to Energy 0.095286 Eh
Thermal correction to Enthalpy 0.096230 Eh
Thermal correction to Gibbs Free Energy 0.059348 Eh
Sum of electronic and zero-point Energies -264.106831 Eh
Sum of electronic and thermal Energies -264.100482 Eh
Sum of electronic and thermal Enthalpies -264.099538 Eh
Sum of electronic and thermal Free Energies -264.136420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3747 -2.6510 -0.0222 2.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6428 -33.5389 -28.8447 -5.1349 0.1594 0.0486

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