GENERAL INFO

Title: 000262584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O3S
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: -896.812783005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9930 -0.2591 -6.0482 6.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4791 -61.1224 -79.4301 2.7921 -3.2421 0.0288

JOB |

Energies

Energy Value Units
SCF Done: -896.812772271 Eh
Zero-point correction 0.182731 Eh
Thermal correction to Energy 0.194580 Eh
Thermal correction to Enthalpy 0.195524 Eh
Thermal correction to Gibbs Free Energy 0.145109 Eh
Sum of electronic and zero-point Energies -896.630041 Eh
Sum of electronic and thermal Energies -896.618192 Eh
Sum of electronic and thermal Enthalpies -896.617248 Eh
Sum of electronic and thermal Free Energies -896.667663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9440 0.2811 -6.0712 6.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2036 -61.3636 -79.8426 3.9328 4.0897 -0.4042

Report data Creative Commons License
This HTML file Creative Commons License