GENERAL INFO

Title: 000275005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6O2S2
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: -1330.35129570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 1.2548 0.0034 1.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9544 -97.6522 -97.0305 -0.1723 8.6236 -0.0385

JOB |

Energies

Energy Value Units
SCF Done: -1330.35129574 Eh
Zero-point correction 0.130025 Eh
Thermal correction to Energy 0.142403 Eh
Thermal correction to Enthalpy 0.143347 Eh
Thermal correction to Gibbs Free Energy 0.088505 Eh
Sum of electronic and zero-point Energies -1330.221271 Eh
Sum of electronic and thermal Energies -1330.208893 Eh
Sum of electronic and thermal Enthalpies -1330.207949 Eh
Sum of electronic and thermal Free Energies -1330.262791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0003 -1.2548 1.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0584 -96.9257 -98.5501 8.8338 -0.0009 0.0017

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