GENERAL INFO

Title: 000208606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 O 1 S 2
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: -1370.50775856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4980 5.4744 -1.8661 6.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2412 -111.0055 -107.1023 10.7857 -10.1138 -2.5410

JOB |

Energies

Energy Value Units
SCF Done: -1370.50773712 Eh
Zero-point correction 0.164512 Eh
Thermal correction to Energy 0.179234 Eh
Thermal correction to Enthalpy 0.180178 Eh
Thermal correction to Gibbs Free Energy 0.118970 Eh
Sum of electronic and zero-point Energies -1370.343225 Eh
Sum of electronic and thermal Energies -1370.328503 Eh
Sum of electronic and thermal Enthalpies -1370.327559 Eh
Sum of electronic and thermal Free Energies -1370.388767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6693 5.6459 -0.5869 6.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3734 -104.9622 -110.9105 -12.6225 -1.5177 2.1126

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