GENERAL INFO

Title: 000065036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38712
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: -1105.30185800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9635 -1.7159 1.1091 2.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1775 -76.6121 -71.7425 -1.2841 0.0464 -0.9862

JOB |

Energies

Energy Value Units
SCF Done: -1105.30187693 Eh
Zero-point correction 0.143790 Eh
Thermal correction to Energy 0.155985 Eh
Thermal correction to Enthalpy 0.156929 Eh
Thermal correction to Gibbs Free Energy 0.103612 Eh
Sum of electronic and zero-point Energies -1105.158087 Eh
Sum of electronic and thermal Energies -1105.145892 Eh
Sum of electronic and thermal Enthalpies -1105.144948 Eh
Sum of electronic and thermal Free Energies -1105.198265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9273 -1.9943 -0.5817 2.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4384 -75.1836 -72.0898 0.6784 -0.8472 3.0897

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