GENERAL INFO

Title: 000036394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1105.41195798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 1.6158 -0.9178 1.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1872 -73.5342 -71.8933 6.3096 2.4085 2.4041

JOB |

Energies

Energy Value Units
SCF Done: -1105.41192348 Eh
Zero-point correction 0.148290 Eh
Thermal correction to Energy 0.158806 Eh
Thermal correction to Enthalpy 0.159750 Eh
Thermal correction to Gibbs Free Energy 0.112415 Eh
Sum of electronic and zero-point Energies -1105.263634 Eh
Sum of electronic and thermal Energies -1105.253118 Eh
Sum of electronic and thermal Enthalpies -1105.252174 Eh
Sum of electronic and thermal Free Energies -1105.299508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2423 -0.1997 1.8319 1.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8226 -69.6859 -76.8435 -5.4920 -3.1223 0.4674

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