GENERAL INFO

Title: 000014277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 2 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: -1142.48133134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7365 0.9853 0.0923 1.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0437 -62.1705 -65.3094 -0.8772 -1.3794 3.7995

JOB |

Energies

Energy Value Units
SCF Done: -1142.48135038 Eh
Zero-point correction 0.148337 Eh
Thermal correction to Energy 0.159150 Eh
Thermal correction to Enthalpy 0.160094 Eh
Thermal correction to Gibbs Free Energy 0.111689 Eh
Sum of electronic and zero-point Energies -1142.333013 Eh
Sum of electronic and thermal Energies -1142.322200 Eh
Sum of electronic and thermal Enthalpies -1142.321256 Eh
Sum of electronic and thermal Free Energies -1142.369661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8113 -0.8352 0.1224 1.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6824 -63.3966 -64.0630 1.4193 -0.2314 -4.1515

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