GENERAL INFO

Title: 000030536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20750
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: -284.096103592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3630 -2.1981 0.0001 2.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6802 -33.4746 -30.3900 0.8313 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -284.096102850 Eh
Zero-point correction 0.077361 Eh
Thermal correction to Energy 0.083096 Eh
Thermal correction to Enthalpy 0.084040 Eh
Thermal correction to Gibbs Free Energy 0.048491 Eh
Sum of electronic and zero-point Energies -284.018742 Eh
Sum of electronic and thermal Energies -284.013007 Eh
Sum of electronic and thermal Enthalpies -284.012063 Eh
Sum of electronic and thermal Free Energies -284.047611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2989 -2.2366 0.0001 2.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8395 -33.5742 -30.3900 1.0375 0.0001 0.0000

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