GENERAL INFO

Title: 000251746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2S2
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: -1428.28551851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4588 0.0445 1.8003 2.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0085 -107.0792 -121.5634 -1.1823 0.2784 0.6032

JOB |

Energies

Energy Value Units
SCF Done: -1428.28546883 Eh
Zero-point correction 0.238793 Eh
Thermal correction to Energy 0.256279 Eh
Thermal correction to Enthalpy 0.257223 Eh
Thermal correction to Gibbs Free Energy 0.190638 Eh
Sum of electronic and zero-point Energies -1428.046676 Eh
Sum of electronic and thermal Energies -1428.029190 Eh
Sum of electronic and thermal Enthalpies -1428.028246 Eh
Sum of electronic and thermal Free Energies -1428.094831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4023 -0.3379 1.8134 2.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9374 -106.9226 -121.8935 0.0593 -1.3260 0.7761

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