GENERAL INFO

Title: 000087302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 1 S 1
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: -723.423487404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4066 1.5076 -0.4001 3.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1162 -62.3460 -51.9943 0.7198 -2.4817 2.0362

JOB |

Energies

Energy Value Units
SCF Done: -723.423498429 Eh
Zero-point correction 0.133234 Eh
Thermal correction to Energy 0.143693 Eh
Thermal correction to Enthalpy 0.144637 Eh
Thermal correction to Gibbs Free Energy 0.095803 Eh
Sum of electronic and zero-point Energies -723.290265 Eh
Sum of electronic and thermal Energies -723.279805 Eh
Sum of electronic and thermal Enthalpies -723.278861 Eh
Sum of electronic and thermal Free Energies -723.327695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3301 1.6779 0.3651 3.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5518 -62.2447 -51.9024 0.1734 -2.5748 -1.6373

Report data Creative Commons License
This HTML file Creative Commons License