GENERAL INFO

Title: 000284486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10S2
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: -1182.47345868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0040 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3025 -80.7024 -91.3839 -1.0062 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1182.47349574 Eh
Zero-point correction 0.166103 Eh
Thermal correction to Energy 0.178479 Eh
Thermal correction to Enthalpy 0.179424 Eh
Thermal correction to Gibbs Free Energy 0.126133 Eh
Sum of electronic and zero-point Energies -1182.307393 Eh
Sum of electronic and thermal Energies -1182.295016 Eh
Sum of electronic and thermal Enthalpies -1182.294072 Eh
Sum of electronic and thermal Free Energies -1182.347363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0040 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5706 -80.4302 -91.3841 2.3812 -0.0001 0.0001

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