GENERAL INFO

Title: 000240625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4S2
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: -1483.96145489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6515 0.1848 0.6714 0.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5386 -141.0810 -101.7887 1.4774 11.6880 -1.0175

JOB |

Energies

Energy Value Units
SCF Done: -1483.96143109 Eh
Zero-point correction 0.201457 Eh
Thermal correction to Energy 0.218514 Eh
Thermal correction to Enthalpy 0.219458 Eh
Thermal correction to Gibbs Free Energy 0.156815 Eh
Sum of electronic and zero-point Energies -1483.759974 Eh
Sum of electronic and thermal Energies -1483.742917 Eh
Sum of electronic and thermal Enthalpies -1483.741973 Eh
Sum of electronic and thermal Free Energies -1483.804616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6248 0.0763 -0.7158 0.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3007 -140.1479 -103.6745 -1.4437 11.2692 5.5413

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