GENERAL INFO

Title: 000075544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48970
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: -264.194181098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5418 1.3087 0.1702 2.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4694 -31.2539 -32.4251 6.7409 -0.1521 -0.1543

JOB |

Energies

Energy Value Units
SCF Done: -264.194172408 Eh
Zero-point correction 0.088242 Eh
Thermal correction to Energy 0.094448 Eh
Thermal correction to Enthalpy 0.095393 Eh
Thermal correction to Gibbs Free Energy 0.059147 Eh
Sum of electronic and zero-point Energies -264.105931 Eh
Sum of electronic and thermal Energies -264.099724 Eh
Sum of electronic and thermal Enthalpies -264.098780 Eh
Sum of electronic and thermal Free Energies -264.135025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4672 -1.4022 -0.0017 2.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8617 -32.1612 -32.4354 -6.3320 -0.0102 -0.0066

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