GENERAL INFO

Title: 000094542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -895.573768189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0382 0.1712 -1.3635 5.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6329 -73.3071 -77.0551 2.9760 8.5634 2.8523

JOB |

Energies

Energy Value Units
SCF Done: -895.573742701 Eh
Zero-point correction 0.157015 Eh
Thermal correction to Energy 0.169343 Eh
Thermal correction to Enthalpy 0.170287 Eh
Thermal correction to Gibbs Free Energy 0.118108 Eh
Sum of electronic and zero-point Energies -895.416727 Eh
Sum of electronic and thermal Energies -895.404400 Eh
Sum of electronic and thermal Enthalpies -895.403456 Eh
Sum of electronic and thermal Free Energies -895.455634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0352 -0.1552 1.3780 5.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5427 -72.8069 -77.8914 -4.0791 8.0464 -1.9911

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