GENERAL INFO

Title: 000281294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O3S
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: -1086.05525394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7001 -6.2918 0.3173 6.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7329 -115.7419 -102.7237 -5.1918 4.6364 -2.1115

JOB |

Energies

Energy Value Units
SCF Done: -1086.05530100 Eh
Zero-point correction 0.190113 Eh
Thermal correction to Energy 0.204622 Eh
Thermal correction to Enthalpy 0.205566 Eh
Thermal correction to Gibbs Free Energy 0.147905 Eh
Sum of electronic and zero-point Energies -1085.865188 Eh
Sum of electronic and thermal Energies -1085.850679 Eh
Sum of electronic and thermal Enthalpies -1085.849735 Eh
Sum of electronic and thermal Free Energies -1085.907396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5333 -5.9870 -1.4074 6.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8234 -116.2380 -102.1032 -4.5740 5.4456 -0.7761

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