GENERAL INFO

Title: 000191652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -438.884825342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9988 3.9849 -0.0194 4.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5161 -52.2382 -48.8579 -6.7133 3.8285 -2.0695

JOB |

Energies

Energy Value Units
SCF Done: -438.884827215 Eh
Zero-point correction 0.160214 Eh
Thermal correction to Energy 0.169853 Eh
Thermal correction to Enthalpy 0.170797 Eh
Thermal correction to Gibbs Free Energy 0.125939 Eh
Sum of electronic and zero-point Energies -438.724614 Eh
Sum of electronic and thermal Energies -438.714974 Eh
Sum of electronic and thermal Enthalpies -438.714030 Eh
Sum of electronic and thermal Free Energies -438.758888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2497 3.8341 -0.3368 4.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4239 -50.7918 -49.2699 7.1301 3.1330 2.3426

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