GENERAL INFO

Title: 000019796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 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: -1161.64893305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2422 3.2037 -1.7723 3.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1101 -80.8122 -79.8172 1.4876 -2.3788 1.7571

JOB |

Energies

Energy Value Units
SCF Done: -1161.64885112 Eh
Zero-point correction 0.172647 Eh
Thermal correction to Energy 0.185514 Eh
Thermal correction to Enthalpy 0.186459 Eh
Thermal correction to Gibbs Free Energy 0.129556 Eh
Sum of electronic and zero-point Energies -1161.476205 Eh
Sum of electronic and thermal Energies -1161.463337 Eh
Sum of electronic and thermal Enthalpies -1161.462393 Eh
Sum of electronic and thermal Free Energies -1161.519295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1786 3.5310 0.9806 3.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1740 -79.5055 -79.1613 -1.3330 -0.8802 -0.9230

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