GENERAL INFO

Title: 000088020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1008.74508168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2797 2.9577 0.1828 3.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6174 -82.9481 -91.6547 -12.7497 0.2464 4.3794

JOB |

Energies

Energy Value Units
SCF Done: -1008.74509812 Eh
Zero-point correction 0.156654 Eh
Thermal correction to Energy 0.169356 Eh
Thermal correction to Enthalpy 0.170300 Eh
Thermal correction to Gibbs Free Energy 0.116936 Eh
Sum of electronic and zero-point Energies -1008.588444 Eh
Sum of electronic and thermal Energies -1008.575742 Eh
Sum of electronic and thermal Enthalpies -1008.574798 Eh
Sum of electronic and thermal Free Energies -1008.628162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8321 3.0777 0.5036 3.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3741 -86.7144 -91.1144 -11.3864 0.5351 3.3624

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