GENERAL INFO

Title: 000220244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O2S
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: -1010.76692061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9160 -3.3630 -0.0400 7.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7202 -78.0004 -105.9329 12.2217 -0.1255 -1.4600

JOB |

Energies

Energy Value Units
SCF Done: -1010.76692034 Eh
Zero-point correction 0.187043 Eh
Thermal correction to Energy 0.198758 Eh
Thermal correction to Enthalpy 0.199702 Eh
Thermal correction to Gibbs Free Energy 0.149252 Eh
Sum of electronic and zero-point Energies -1010.579877 Eh
Sum of electronic and thermal Energies -1010.568163 Eh
Sum of electronic and thermal Enthalpies -1010.567218 Eh
Sum of electronic and thermal Free Energies -1010.617669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9279 3.3387 -0.0056 7.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9635 -77.9214 -105.9899 -11.0257 0.0129 0.0071

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