GENERAL INFO

Title: 000076764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 4 S 2
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: -1291.16466398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -9.8504 0.0842 9.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6745 -80.8943 -97.4776 -0.0009 -0.0122 -0.1420

JOB |

Energies

Energy Value Units
SCF Done: -1291.16466387 Eh
Zero-point correction 0.121892 Eh
Thermal correction to Energy 0.134196 Eh
Thermal correction to Enthalpy 0.135141 Eh
Thermal correction to Gibbs Free Energy 0.083051 Eh
Sum of electronic and zero-point Energies -1291.042772 Eh
Sum of electronic and thermal Energies -1291.030467 Eh
Sum of electronic and thermal Enthalpies -1291.029523 Eh
Sum of electronic and thermal Free Energies -1291.081612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 9.8508 -0.0057 9.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6745 -78.8866 -97.4788 0.0001 0.0156 -0.0122

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