GENERAL INFO

Title: 000089827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 3 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: -820.701376898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2728 -2.3059 0.0072 4.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2511 -67.8095 -69.5037 6.2515 0.7657 0.5149

JOB |

Energies

Energy Value Units
SCF Done: -820.701374661 Eh
Zero-point correction 0.168468 Eh
Thermal correction to Energy 0.181009 Eh
Thermal correction to Enthalpy 0.181953 Eh
Thermal correction to Gibbs Free Energy 0.128180 Eh
Sum of electronic and zero-point Energies -820.532907 Eh
Sum of electronic and thermal Energies -820.520366 Eh
Sum of electronic and thermal Enthalpies -820.519421 Eh
Sum of electronic and thermal Free Energies -820.573194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2332 2.3612 0.0027 4.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8048 -68.1971 -69.5696 5.8577 -0.3960 -0.0336

Report data Creative Commons License
This HTML file Creative Commons License