GENERAL INFO

Title: 000259621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11NO3
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: -476.949450886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8298 -2.0175 0.1347 3.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7640 -52.8311 -52.0567 7.4947 6.6208 3.4246

JOB |

Energies

Energy Value Units
SCF Done: -476.949464085 Eh
Zero-point correction 0.165221 Eh
Thermal correction to Energy 0.175952 Eh
Thermal correction to Enthalpy 0.176896 Eh
Thermal correction to Gibbs Free Energy 0.126612 Eh
Sum of electronic and zero-point Energies -476.784243 Eh
Sum of electronic and thermal Energies -476.773512 Eh
Sum of electronic and thermal Enthalpies -476.772568 Eh
Sum of electronic and thermal Free Energies -476.822852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8669 -1.7027 0.9891 3.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1361 -50.2963 -54.8879 10.6264 3.2264 2.3028

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