GENERAL INFO

Title: 000209692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1351.00116390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0699 -1.1818 1.3217 1.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1089 -112.1464 -103.3566 3.3547 -0.7662 11.4589

JOB |

Energies

Energy Value Units
SCF Done: -1351.00113274 Eh
Zero-point correction 0.193882 Eh
Thermal correction to Energy 0.208682 Eh
Thermal correction to Enthalpy 0.209626 Eh
Thermal correction to Gibbs Free Energy 0.149831 Eh
Sum of electronic and zero-point Energies -1350.807251 Eh
Sum of electronic and thermal Energies -1350.792451 Eh
Sum of electronic and thermal Enthalpies -1350.791506 Eh
Sum of electronic and thermal Free Energies -1350.851302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2035 -1.5494 0.8402 1.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6550 -116.9412 -96.7886 5.5116 -0.0924 5.4281

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