GENERAL INFO

Title: 000078195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1090.67057240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9820 4.6597 0.0479 5.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9182 -117.1823 -102.7209 7.8758 0.1318 -0.1879

JOB |

Energies

Energy Value Units
SCF Done: -1090.67056095 Eh
Zero-point correction 0.275130 Eh
Thermal correction to Energy 0.292444 Eh
Thermal correction to Enthalpy 0.293388 Eh
Thermal correction to Gibbs Free Energy 0.227608 Eh
Sum of electronic and zero-point Energies -1090.395431 Eh
Sum of electronic and thermal Energies -1090.378117 Eh
Sum of electronic and thermal Enthalpies -1090.377173 Eh
Sum of electronic and thermal Free Energies -1090.442953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9448 -4.6755 -0.0176 5.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4190 -115.8617 -102.7194 -9.2059 -0.0585 -0.1053

Report data Creative Commons License
This HTML file Creative Commons License