GENERAL INFO

Title: 000288495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O2S2
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: -1331.56902807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7751 1.3449 0.2840 1.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0481 -87.2623 -96.1801 7.2736 0.9195 -5.6773

JOB |

Energies

Energy Value Units
SCF Done: -1331.56901336 Eh
Zero-point correction 0.153335 Eh
Thermal correction to Energy 0.166253 Eh
Thermal correction to Enthalpy 0.167197 Eh
Thermal correction to Gibbs Free Energy 0.110328 Eh
Sum of electronic and zero-point Energies -1331.415678 Eh
Sum of electronic and thermal Energies -1331.402760 Eh
Sum of electronic and thermal Enthalpies -1331.401816 Eh
Sum of electronic and thermal Free Energies -1331.458685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7850 -1.3540 -0.2002 1.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3836 -88.0917 -95.3936 -7.4083 -0.4768 -6.6348

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