GENERAL INFO

Title: 000069021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 1 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: -284.081845772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8073 -3.3108 0.5820 5.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1276 -28.1745 -30.6524 4.6589 0.0440 -0.0979

JOB |

Energies

Energy Value Units
SCF Done: -284.081857632 Eh
Zero-point correction 0.077067 Eh
Thermal correction to Energy 0.082673 Eh
Thermal correction to Enthalpy 0.083617 Eh
Thermal correction to Gibbs Free Energy 0.048258 Eh
Sum of electronic and zero-point Energies -284.004791 Eh
Sum of electronic and thermal Energies -283.999185 Eh
Sum of electronic and thermal Enthalpies -283.998240 Eh
Sum of electronic and thermal Free Energies -284.033600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9822 -3.1525 0.0165 5.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2743 -29.2091 -30.5791 4.5175 0.0287 0.0064

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