GENERAL INFO

Title: 000284324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O2S2
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: -1331.39094967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7176 -5.7297 2.7210 6.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0684 -106.1146 -94.6777 -3.1569 2.6704 6.4038

JOB |

Energies

Energy Value Units
SCF Done: -1331.39097315 Eh
Zero-point correction 0.151867 Eh
Thermal correction to Energy 0.164834 Eh
Thermal correction to Enthalpy 0.165778 Eh
Thermal correction to Gibbs Free Energy 0.110632 Eh
Sum of electronic and zero-point Energies -1331.239106 Eh
Sum of electronic and thermal Energies -1331.226140 Eh
Sum of electronic and thermal Enthalpies -1331.225195 Eh
Sum of electronic and thermal Free Energies -1331.280342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5639 -5.0659 -3.8422 6.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8973 -103.1261 -96.3641 -0.1357 2.7995 -7.5671

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