GENERAL INFO

Title: 000096098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64573
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: -284.980839664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0188 -3.3843 0.0017 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1787 -36.9146 -36.5476 -2.6929 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -284.980840248 Eh
Zero-point correction 0.083021 Eh
Thermal correction to Energy 0.087673 Eh
Thermal correction to Enthalpy 0.088618 Eh
Thermal correction to Gibbs Free Energy 0.055090 Eh
Sum of electronic and zero-point Energies -284.897820 Eh
Sum of electronic and thermal Energies -284.893167 Eh
Sum of electronic and thermal Enthalpies -284.892223 Eh
Sum of electronic and thermal Free Energies -284.925751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9981 3.3904 0.0004 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2453 -37.0159 -36.5476 -2.8241 0.0001 0.0000

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