GENERAL INFO

Title: 000292895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191013
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: -1386.87176762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6298 -2.6024 0.2157 3.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4250 -97.9042 -107.2600 2.2393 -6.7184 14.9066

JOB |

Energies

Energy Value Units
SCF Done: -1386.87174725 Eh
Zero-point correction 0.170755 Eh
Thermal correction to Energy 0.184847 Eh
Thermal correction to Enthalpy 0.185791 Eh
Thermal correction to Gibbs Free Energy 0.127951 Eh
Sum of electronic and zero-point Energies -1386.700992 Eh
Sum of electronic and thermal Energies -1386.686900 Eh
Sum of electronic and thermal Enthalpies -1386.685956 Eh
Sum of electronic and thermal Free Energies -1386.743797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1295 2.2180 0.1601 3.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7050 -99.8987 -102.9171 -5.0813 9.5559 13.8073

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