GENERAL INFO

Title: 000236216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2S2
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: -1482.65586321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9403 -2.9614 -0.0473 3.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0109 -99.1163 -119.8578 1.4203 0.2941 0.1065

JOB |

Energies

Energy Value Units
SCF Done: -1482.65587644 Eh
Zero-point correction 0.235574 Eh
Thermal correction to Energy 0.254686 Eh
Thermal correction to Enthalpy 0.255630 Eh
Thermal correction to Gibbs Free Energy 0.185491 Eh
Sum of electronic and zero-point Energies -1482.420302 Eh
Sum of electronic and thermal Energies -1482.401190 Eh
Sum of electronic and thermal Enthalpies -1482.400246 Eh
Sum of electronic and thermal Free Energies -1482.470385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7529 3.0144 0.0141 3.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1329 -97.4488 -119.8627 -1.4977 0.0366 -0.0208

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