GENERAL INFO

Title: 000185358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111138
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: -264.129623799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5980 1.4214 -0.0006 1.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0557 -36.0263 -29.5076 3.2023 -0.0001 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -264.129626714 Eh
Zero-point correction 0.087270 Eh
Thermal correction to Energy 0.092512 Eh
Thermal correction to Enthalpy 0.093456 Eh
Thermal correction to Gibbs Free Energy 0.059093 Eh
Sum of electronic and zero-point Energies -264.042357 Eh
Sum of electronic and thermal Energies -264.037114 Eh
Sum of electronic and thermal Enthalpies -264.036170 Eh
Sum of electronic and thermal Free Energies -264.070534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6819 -1.3832 0.0006 1.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7080 -36.3753 -29.5075 -2.4148 0.0002 -0.0015

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