GENERAL INFO

Title: 000224561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO2S2
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: -1386.88667284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9477 0.5444 1.6314 1.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7698 -98.6772 -106.6986 2.1254 -3.7858 5.1130

JOB |

Energies

Energy Value Units
SCF Done: -1386.88667030 Eh
Zero-point correction 0.170296 Eh
Thermal correction to Energy 0.184493 Eh
Thermal correction to Enthalpy 0.185437 Eh
Thermal correction to Gibbs Free Energy 0.126251 Eh
Sum of electronic and zero-point Energies -1386.716374 Eh
Sum of electronic and thermal Energies -1386.702177 Eh
Sum of electronic and thermal Enthalpies -1386.701233 Eh
Sum of electronic and thermal Free Energies -1386.760419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9554 1.2713 1.1524 1.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9860 -95.1982 -108.5490 1.0291 -5.1314 0.0030

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