GENERAL INFO

Title: 000225654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O2S5
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: -2491.02146708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6486 -0.6037 -0.2766 1.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3911 -141.7357 -138.4238 -11.7045 -16.8419 -2.2454

JOB |

Energies

Energy Value Units
SCF Done: -2491.02143759 Eh
Zero-point correction 0.214032 Eh
Thermal correction to Energy 0.235672 Eh
Thermal correction to Enthalpy 0.236616 Eh
Thermal correction to Gibbs Free Energy 0.159487 Eh
Sum of electronic and zero-point Energies -2490.807406 Eh
Sum of electronic and thermal Energies -2490.785766 Eh
Sum of electronic and thermal Enthalpies -2490.784821 Eh
Sum of electronic and thermal Free Energies -2490.861951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7364 0.3778 0.0194 1.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6884 -136.2222 -137.5882 21.7578 9.3475 1.3478

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