GENERAL INFO

Title: 000236597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O2S2
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: -1370.81131977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1376 -0.0772 -1.0258 1.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2077 -90.9328 -105.1463 -0.8575 1.2447 6.0856

JOB |

Energies

Energy Value Units
SCF Done: -1370.81130655 Eh
Zero-point correction 0.180993 Eh
Thermal correction to Energy 0.195343 Eh
Thermal correction to Enthalpy 0.196287 Eh
Thermal correction to Gibbs Free Energy 0.136507 Eh
Sum of electronic and zero-point Energies -1370.630313 Eh
Sum of electronic and thermal Energies -1370.615964 Eh
Sum of electronic and thermal Enthalpies -1370.615019 Eh
Sum of electronic and thermal Free Energies -1370.674799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1245 -0.0680 1.0280 1.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1925 -91.1302 -105.0645 1.0485 1.0706 -6.4553

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