GENERAL INFO

Title: 000275663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO2S2
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: -1273.91074599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5028 -5.4128 0.0540 5.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1780 -87.5441 -91.3549 -14.3851 8.9516 1.9254

JOB |

Energies

Energy Value Units
SCF Done: -1273.91074473 Eh
Zero-point correction 0.176373 Eh
Thermal correction to Energy 0.189945 Eh
Thermal correction to Enthalpy 0.190889 Eh
Thermal correction to Gibbs Free Energy 0.132829 Eh
Sum of electronic and zero-point Energies -1273.734371 Eh
Sum of electronic and thermal Energies -1273.720800 Eh
Sum of electronic and thermal Enthalpies -1273.719856 Eh
Sum of electronic and thermal Free Energies -1273.777915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5917 -5.2133 -1.3600 5.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2429 -86.2986 -90.1134 -14.5963 5.7114 1.8009

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