GENERAL INFO

Title: 000162765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1160.47259680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4736 -3.3158 -3.2775 7.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7362 -83.9912 -76.6383 2.9262 7.9967 -3.0804

JOB |

Energies

Energy Value Units
SCF Done: -1160.47259625 Eh
Zero-point correction 0.150724 Eh
Thermal correction to Energy 0.162284 Eh
Thermal correction to Enthalpy 0.163228 Eh
Thermal correction to Gibbs Free Energy 0.112570 Eh
Sum of electronic and zero-point Energies -1160.321872 Eh
Sum of electronic and thermal Energies -1160.310312 Eh
Sum of electronic and thermal Enthalpies -1160.309368 Eh
Sum of electronic and thermal Free Energies -1160.360026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0819 3.5218 1.0437 7.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4746 -75.7576 -81.0144 5.5479 1.6006 -3.9517

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