GENERAL INFO

Title: 000037366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1275.84402922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1688 3.2446 0.7602 3.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8190 -85.6596 -104.3926 -1.3711 -3.7367 -0.3427

JOB |

Energies

Energy Value Units
SCF Done: -1275.84401630 Eh
Zero-point correction 0.193148 Eh
Thermal correction to Energy 0.205368 Eh
Thermal correction to Enthalpy 0.206312 Eh
Thermal correction to Gibbs Free Energy 0.153171 Eh
Sum of electronic and zero-point Energies -1275.650868 Eh
Sum of electronic and thermal Energies -1275.638648 Eh
Sum of electronic and thermal Enthalpies -1275.637704 Eh
Sum of electronic and thermal Free Energies -1275.690845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0702 2.5791 2.1158 3.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9011 -88.6243 -99.3152 2.6896 -4.6029 7.5763

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