GENERAL INFO

Title: 000145266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -992.185044162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9717 -3.5513 -0.7275 3.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1197 -60.5580 -58.4963 -4.5271 1.3504 0.0901

JOB |

Energies

Energy Value Units
SCF Done: -992.185001057 Eh
Zero-point correction 0.138462 Eh
Thermal correction to Energy 0.147885 Eh
Thermal correction to Enthalpy 0.148830 Eh
Thermal correction to Gibbs Free Energy 0.101756 Eh
Sum of electronic and zero-point Energies -992.046540 Eh
Sum of electronic and thermal Energies -992.037116 Eh
Sum of electronic and thermal Enthalpies -992.036171 Eh
Sum of electronic and thermal Free Energies -992.083245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1983 3.5550 -0.1152 3.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3599 -58.3750 -58.6339 -3.9557 -2.0773 -0.4229

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