GENERAL INFO

Title: 000248646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6OS2
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: -1217.15463380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5885 4.2813 0.2632 4.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3287 -84.7034 -86.3688 1.8770 -0.3720 -2.0373

JOB |

Energies

Energy Value Units
SCF Done: -1217.15464845 Eh
Zero-point correction 0.121086 Eh
Thermal correction to Energy 0.131483 Eh
Thermal correction to Enthalpy 0.132428 Eh
Thermal correction to Gibbs Free Energy 0.083487 Eh
Sum of electronic and zero-point Energies -1217.033563 Eh
Sum of electronic and thermal Energies -1217.023165 Eh
Sum of electronic and thermal Enthalpies -1217.022221 Eh
Sum of electronic and thermal Free Energies -1217.071161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3139 -4.3130 -0.2109 4.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5610 -83.6625 -86.3094 -3.2319 -0.3131 -1.9855

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