GENERAL INFO

Title: 000226821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143694
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: -476.884420217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7872 -3.5171 2.2046 5.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3670 -55.5750 -54.4827 -3.5561 -0.1690 1.8498

JOB |

Energies

Energy Value Units
SCF Done: -476.884403485 Eh
Zero-point correction 0.163185 Eh
Thermal correction to Energy 0.174007 Eh
Thermal correction to Enthalpy 0.174951 Eh
Thermal correction to Gibbs Free Energy 0.126550 Eh
Sum of electronic and zero-point Energies -476.721218 Eh
Sum of electronic and thermal Energies -476.710397 Eh
Sum of electronic and thermal Enthalpies -476.709453 Eh
Sum of electronic and thermal Free Energies -476.757854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8046 3.3499 -2.4238 5.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9347 -55.3546 -54.8213 3.7602 -0.3392 2.0180

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