GENERAL INFO

Title: 000011722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6992
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: -284.090020497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2947 2.4087 0.0001 2.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2322 -32.8667 -30.4052 4.1940 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -284.090019537 Eh
Zero-point correction 0.077226 Eh
Thermal correction to Energy 0.083107 Eh
Thermal correction to Enthalpy 0.084051 Eh
Thermal correction to Gibbs Free Energy 0.048185 Eh
Sum of electronic and zero-point Energies -284.012793 Eh
Sum of electronic and thermal Energies -284.006912 Eh
Sum of electronic and thermal Enthalpies -284.005968 Eh
Sum of electronic and thermal Free Energies -284.041834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4492 -2.3847 0.0001 2.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7257 -33.4873 -30.4053 3.3346 -0.0002 -0.0001

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