GENERAL INFO

Title: 000079833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -284.984156209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2630 3.0484 -0.0003 3.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7328 -35.9788 -36.5149 -3.9843 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -284.984155238 Eh
Zero-point correction 0.083217 Eh
Thermal correction to Energy 0.088620 Eh
Thermal correction to Enthalpy 0.089564 Eh
Thermal correction to Gibbs Free Energy 0.054383 Eh
Sum of electronic and zero-point Energies -284.900938 Eh
Sum of electronic and thermal Energies -284.895536 Eh
Sum of electronic and thermal Enthalpies -284.894591 Eh
Sum of electronic and thermal Free Energies -284.929772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1742 3.1123 0.0003 3.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8604 -36.2030 -36.5150 4.0788 -0.0001 -0.0001

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