GENERAL INFO

Title: 000290018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO4S
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: -948.732344745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4809 -11.4780 -0.0481 11.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5413 -74.3837 -78.7994 -4.3820 -0.0448 0.0705

JOB |

Energies

Energy Value Units
SCF Done: -948.732345138 Eh
Zero-point correction 0.142092 Eh
Thermal correction to Energy 0.154392 Eh
Thermal correction to Enthalpy 0.155336 Eh
Thermal correction to Gibbs Free Energy 0.102642 Eh
Sum of electronic and zero-point Energies -948.590253 Eh
Sum of electronic and thermal Energies -948.577953 Eh
Sum of electronic and thermal Enthalpies -948.577009 Eh
Sum of electronic and thermal Free Energies -948.629703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5472 11.4747 -0.0999 11.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5016 -74.1278 -78.7988 -4.1554 0.0686 -0.0843

Report data Creative Commons License
This HTML file Creative Commons License