GENERAL INFO

Title: 000200417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120161
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: -1351.00109252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5122 -1.7823 -0.8499 2.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9858 -114.7859 -100.4478 -5.3382 -0.8567 -9.1457

JOB |

Energies

Energy Value Units
SCF Done: -1351.00105795 Eh
Zero-point correction 0.193825 Eh
Thermal correction to Energy 0.208663 Eh
Thermal correction to Enthalpy 0.209607 Eh
Thermal correction to Gibbs Free Energy 0.149480 Eh
Sum of electronic and zero-point Energies -1350.807233 Eh
Sum of electronic and thermal Energies -1350.792395 Eh
Sum of electronic and thermal Enthalpies -1350.791451 Eh
Sum of electronic and thermal Free Energies -1350.851578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6420 -1.9040 0.3530 2.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3831 -116.7125 -96.7950 6.9763 0.0469 3.9406

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