GENERAL INFO

Title: 000084278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 3
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: -476.989940422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1319 1.2936 -0.9685 2.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5426 -52.4239 -55.5844 6.6027 0.2800 -1.4399

JOB |

Energies

Energy Value Units
SCF Done: -476.989946368 Eh
Zero-point correction 0.164710 Eh
Thermal correction to Energy 0.175639 Eh
Thermal correction to Enthalpy 0.176583 Eh
Thermal correction to Gibbs Free Energy 0.127348 Eh
Sum of electronic and zero-point Energies -476.825236 Eh
Sum of electronic and thermal Energies -476.814308 Eh
Sum of electronic and thermal Enthalpies -476.813364 Eh
Sum of electronic and thermal Free Energies -476.862598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0903 -1.5917 -0.5026 2.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7357 -52.3098 -56.3851 6.2334 -1.5841 0.7595

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