GENERAL INFO

Title: 000293276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190674
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: -476.956817157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0137 -3.1463 -2.0858 3.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3295 -56.1495 -56.7822 7.4490 4.1062 -6.2417

JOB |

Energies

Energy Value Units
SCF Done: -476.956785091 Eh
Zero-point correction 0.163241 Eh
Thermal correction to Energy 0.174354 Eh
Thermal correction to Enthalpy 0.175299 Eh
Thermal correction to Gibbs Free Energy 0.127198 Eh
Sum of electronic and zero-point Energies -476.793544 Eh
Sum of electronic and thermal Energies -476.782431 Eh
Sum of electronic and thermal Enthalpies -476.781486 Eh
Sum of electronic and thermal Free Energies -476.829588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9393 3.0137 2.3054 3.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0629 -55.2360 -58.1988 -6.9831 -4.1518 -6.5917

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