GENERAL INFO

Title: 000137201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 1 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: -207.666721923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5754 1.2762 0.0037 4.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3298 -23.2423 -22.7958 -2.9929 0.0115 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -207.666722814 Eh
Zero-point correction 0.048573 Eh
Thermal correction to Energy 0.053217 Eh
Thermal correction to Enthalpy 0.054161 Eh
Thermal correction to Gibbs Free Energy 0.021817 Eh
Sum of electronic and zero-point Energies -207.618150 Eh
Sum of electronic and thermal Energies -207.613506 Eh
Sum of electronic and thermal Enthalpies -207.612562 Eh
Sum of electronic and thermal Free Energies -207.644906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6729 0.8526 0.0036 4.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0487 -23.8534 -22.7958 -2.8818 0.0016 -0.0017

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