GENERAL INFO

Title: 000211701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO2S2
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: -1347.63310225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6672 0.2612 -1.4511 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8646 -101.8654 -100.0956 -11.4818 2.9964 9.1309

JOB |

Energies

Energy Value Units
SCF Done: -1347.63305636 Eh
Zero-point correction 0.142676 Eh
Thermal correction to Energy 0.155297 Eh
Thermal correction to Enthalpy 0.156242 Eh
Thermal correction to Gibbs Free Energy 0.101848 Eh
Sum of electronic and zero-point Energies -1347.490380 Eh
Sum of electronic and thermal Energies -1347.477759 Eh
Sum of electronic and thermal Enthalpies -1347.476815 Eh
Sum of electronic and thermal Free Energies -1347.531208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7628 -0.6174 1.2110 2.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5951 -105.7020 -94.6182 12.9772 -0.2167 5.9398

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