GENERAL INFO

Title: 000194112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115610
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: -1161.65284567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7194 2.0752 1.0151 2.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6736 -84.0760 -80.2833 -0.5466 -3.0966 1.7364

JOB |

Energies

Energy Value Units
SCF Done: -1161.65287671 Eh
Zero-point correction 0.172253 Eh
Thermal correction to Energy 0.184660 Eh
Thermal correction to Enthalpy 0.185604 Eh
Thermal correction to Gibbs Free Energy 0.130896 Eh
Sum of electronic and zero-point Energies -1161.480624 Eh
Sum of electronic and thermal Energies -1161.468217 Eh
Sum of electronic and thermal Enthalpies -1161.467272 Eh
Sum of electronic and thermal Free Energies -1161.521980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6919 2.2433 -0.6309 2.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1541 -79.0278 -84.5321 -0.6070 0.7571 1.9851

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