GENERAL INFO

Title: 000231805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139758
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: -476.992347970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1791 -1.6975 1.6910 2.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1132 -57.4591 -56.7087 6.7114 2.9920 0.4816

JOB |

Energies

Energy Value Units
SCF Done: -476.992347328 Eh
Zero-point correction 0.164353 Eh
Thermal correction to Energy 0.175081 Eh
Thermal correction to Enthalpy 0.176025 Eh
Thermal correction to Gibbs Free Energy 0.128826 Eh
Sum of electronic and zero-point Energies -476.827995 Eh
Sum of electronic and thermal Energies -476.817267 Eh
Sum of electronic and thermal Enthalpies -476.816323 Eh
Sum of electronic and thermal Free Energies -476.863521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1959 -1.6499 1.7356 2.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7338 -57.6540 -56.9535 6.6727 2.7100 0.3148

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