GENERAL INFO

Title: 000255155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O3S
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: -971.888239481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7858 -5.2398 0.0152 5.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5289 -90.9811 -84.1660 1.1643 0.9682 -0.7279

JOB |

Energies

Energy Value Units
SCF Done: -971.888234847 Eh
Zero-point correction 0.171504 Eh
Thermal correction to Energy 0.184899 Eh
Thermal correction to Enthalpy 0.185843 Eh
Thermal correction to Gibbs Free Energy 0.127264 Eh
Sum of electronic and zero-point Energies -971.716731 Eh
Sum of electronic and thermal Energies -971.703336 Eh
Sum of electronic and thermal Enthalpies -971.702392 Eh
Sum of electronic and thermal Free Energies -971.760971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5637 5.3101 0.0499 5.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9479 -90.1826 -84.1764 -0.7380 -1.0473 -0.8283

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