GENERAL INFO

Title: 000167874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103235
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: -284.075186569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8153 0.4357 -0.0047 0.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9548 -34.5625 -27.1921 -2.7337 -0.0200 -0.0213

JOB |

Energies

Energy Value Units
SCF Done: -284.075185931 Eh
Zero-point correction 0.076691 Eh
Thermal correction to Energy 0.082583 Eh
Thermal correction to Enthalpy 0.083527 Eh
Thermal correction to Gibbs Free Energy 0.047359 Eh
Sum of electronic and zero-point Energies -283.998495 Eh
Sum of electronic and thermal Energies -283.992603 Eh
Sum of electronic and thermal Enthalpies -283.991659 Eh
Sum of electronic and thermal Free Energies -284.027827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8273 -0.4123 -0.0054 0.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8577 -34.7032 -27.1921 -2.5378 0.0150 -0.0019

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