GENERAL INFO

Title: 000223939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO3
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: -475.810072058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7445 0.2740 -1.2793 3.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2705 -47.7788 -58.3073 3.0842 -7.9675 3.6576

JOB |

Energies

Energy Value Units
SCF Done: -475.810067737 Eh
Zero-point correction 0.141854 Eh
Thermal correction to Energy 0.152189 Eh
Thermal correction to Enthalpy 0.153133 Eh
Thermal correction to Gibbs Free Energy 0.105337 Eh
Sum of electronic and zero-point Energies -475.668213 Eh
Sum of electronic and thermal Energies -475.657878 Eh
Sum of electronic and thermal Enthalpies -475.656934 Eh
Sum of electronic and thermal Free Energies -475.704731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9167 0.0248 0.8575 3.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2290 -47.6835 -55.3084 -2.9606 8.1832 3.0356

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