GENERAL INFO

Title: 000288478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4O2S2
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: -1329.18440249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0030 -110.2552 -95.8620 -4.6530 0.0007 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1329.18433231 Eh
Zero-point correction 0.110365 Eh
Thermal correction to Energy 0.121181 Eh
Thermal correction to Enthalpy 0.122125 Eh
Thermal correction to Gibbs Free Energy 0.073176 Eh
Sum of electronic and zero-point Energies -1329.073967 Eh
Sum of electronic and thermal Energies -1329.063152 Eh
Sum of electronic and thermal Enthalpies -1329.062208 Eh
Sum of electronic and thermal Free Energies -1329.111156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3876 -106.8755 -95.8612 12.5087 -0.0005 0.0058

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