GENERAL INFO

Title: 000017641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 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: -1180.31265610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2418 -0.0097 -0.0004 2.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6253 -84.3291 -73.8878 2.7536 -0.0597 0.1982

JOB |

Energies

Energy Value Units
SCF Done: -1180.31266071 Eh
Zero-point correction 0.136416 Eh
Thermal correction to Energy 0.147342 Eh
Thermal correction to Enthalpy 0.148286 Eh
Thermal correction to Gibbs Free Energy 0.096209 Eh
Sum of electronic and zero-point Energies -1180.176244 Eh
Sum of electronic and thermal Energies -1180.165319 Eh
Sum of electronic and thermal Enthalpies -1180.164375 Eh
Sum of electronic and thermal Free Energies -1180.216452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2419 0.0123 0.0008 2.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2637 -84.3862 -73.8841 -2.6919 0.0049 0.0447

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