GENERAL INFO

Title: 000216681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6OS2
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: -1026.91768858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5266 -3.7566 -0.1171 3.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9590 -56.7704 -56.4649 3.0001 0.5084 -0.2477

JOB |

Energies

Energy Value Units
SCF Done: -1026.91770716 Eh
Zero-point correction 0.093578 Eh
Thermal correction to Energy 0.101327 Eh
Thermal correction to Enthalpy 0.102271 Eh
Thermal correction to Gibbs Free Energy 0.060851 Eh
Sum of electronic and zero-point Energies -1026.824129 Eh
Sum of electronic and thermal Energies -1026.816380 Eh
Sum of electronic and thermal Enthalpies -1026.815436 Eh
Sum of electronic and thermal Free Energies -1026.856856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0147 -3.6565 -0.0387 3.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2955 -57.5862 -56.4239 5.0694 0.1732 -0.1062

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