GENERAL INFO

Title: 000007402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -933.666781836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0704 -0.0546 -1.6729 5.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8892 -77.4304 -84.7058 0.0224 -8.0286 -0.1071

JOB |

Energies

Energy Value Units
SCF Done: -933.666791576 Eh
Zero-point correction 0.163801 Eh
Thermal correction to Energy 0.176836 Eh
Thermal correction to Enthalpy 0.177780 Eh
Thermal correction to Gibbs Free Energy 0.123239 Eh
Sum of electronic and zero-point Energies -933.502990 Eh
Sum of electronic and thermal Energies -933.489956 Eh
Sum of electronic and thermal Enthalpies -933.489012 Eh
Sum of electronic and thermal Free Energies -933.543552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0405 -0.0062 1.7619 5.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4486 -77.4322 -84.9974 -0.0333 7.4767 -0.0297

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