GENERAL INFO

Title: 000269023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163956
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: -475.726357532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 0.2892 0.6556 0.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0508 -49.3042 -58.0005 1.5612 2.5088 -0.7864

JOB |

Energies

Energy Value Units
SCF Done: -475.726360600 Eh
Zero-point correction 0.143018 Eh
Thermal correction to Energy 0.152090 Eh
Thermal correction to Enthalpy 0.153035 Eh
Thermal correction to Gibbs Free Energy 0.107943 Eh
Sum of electronic and zero-point Energies -475.583343 Eh
Sum of electronic and thermal Energies -475.574270 Eh
Sum of electronic and thermal Enthalpies -475.573326 Eh
Sum of electronic and thermal Free Energies -475.618418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1672 0.5980 0.3605 0.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3829 -51.9550 -53.9695 3.8570 2.6002 -3.6622

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