GENERAL INFO

Title: 000025678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1199.71500587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0112 1.3969 0.5276 4.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2238 -82.8327 -82.8047 1.5595 2.0663 -2.3546

JOB |

Energies

Energy Value Units
SCF Done: -1199.71501083 Eh
Zero-point correction 0.176653 Eh
Thermal correction to Energy 0.189140 Eh
Thermal correction to Enthalpy 0.190084 Eh
Thermal correction to Gibbs Free Energy 0.136312 Eh
Sum of electronic and zero-point Energies -1199.538358 Eh
Sum of electronic and thermal Energies -1199.525871 Eh
Sum of electronic and thermal Enthalpies -1199.524926 Eh
Sum of electronic and thermal Free Energies -1199.578699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9883 1.5545 0.0192 4.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8144 -83.6923 -81.3971 -0.9135 0.8122 1.7427

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