GENERAL INFO

Title: 000143139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75846
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: -264.110702770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2416 -2.2552 0.0000 2.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6385 -33.2672 -29.6473 0.1426 0.0003 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -264.110702552 Eh
Zero-point correction 0.085183 Eh
Thermal correction to Energy 0.091191 Eh
Thermal correction to Enthalpy 0.092135 Eh
Thermal correction to Gibbs Free Energy 0.055936 Eh
Sum of electronic and zero-point Energies -264.025519 Eh
Sum of electronic and thermal Energies -264.019512 Eh
Sum of electronic and thermal Enthalpies -264.018568 Eh
Sum of electronic and thermal Free Energies -264.054767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2496 2.2543 0.0000 2.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6265 -33.5721 -29.6472 -0.1275 -0.0003 0.0009

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