GENERAL INFO

Title: 000106217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1067.34824653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1252 0.5586 1.3026 1.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2364 -73.5738 -63.1930 3.7955 -0.5940 -1.9326

JOB |

Energies

Energy Value Units
SCF Done: -1067.34820516 Eh
Zero-point correction 0.139530 Eh
Thermal correction to Energy 0.151105 Eh
Thermal correction to Enthalpy 0.152049 Eh
Thermal correction to Gibbs Free Energy 0.101767 Eh
Sum of electronic and zero-point Energies -1067.208675 Eh
Sum of electronic and thermal Energies -1067.197100 Eh
Sum of electronic and thermal Enthalpies -1067.196156 Eh
Sum of electronic and thermal Free Energies -1067.246438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1507 -0.7069 -1.2045 1.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2081 -73.5958 -63.0090 -4.7222 0.9252 -1.8411

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