GENERAL INFO

Title: 000078031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 1 O 3 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1384.86055822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4864 0.2636 0.2769 3.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0858 -69.7830 -101.3359 8.8793 1.4622 1.3027

JOB |

Energies

Energy Value Units
SCF Done: -1384.86056214 Eh
Zero-point correction 0.149824 Eh
Thermal correction to Energy 0.163972 Eh
Thermal correction to Enthalpy 0.164916 Eh
Thermal correction to Gibbs Free Energy 0.108078 Eh
Sum of electronic and zero-point Energies -1384.710738 Eh
Sum of electronic and thermal Energies -1384.696590 Eh
Sum of electronic and thermal Enthalpies -1384.695646 Eh
Sum of electronic and thermal Free Energies -1384.752484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0219 0.2574 -0.0649 5.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2486 -69.8174 -101.4347 -9.3305 -0.5436 0.1176

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