GENERAL INFO

Title: 000069663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49779
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: -285.007078860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5949 -1.3903 0.0005 1.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3664 -35.3890 -36.3966 -4.1873 -0.0001 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -285.007076501 Eh
Zero-point correction 0.083764 Eh
Thermal correction to Energy 0.089083 Eh
Thermal correction to Enthalpy 0.090027 Eh
Thermal correction to Gibbs Free Energy 0.055090 Eh
Sum of electronic and zero-point Energies -284.923312 Eh
Sum of electronic and thermal Energies -284.917993 Eh
Sum of electronic and thermal Enthalpies -284.917049 Eh
Sum of electronic and thermal Free Energies -284.951986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6495 1.3657 0.0008 1.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1024 -35.7864 -36.3965 -3.9341 -0.0006 -0.0008

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