GENERAL INFO

Title: 000057402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 S 4
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: -1826.18226291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.5879 0.0003 2.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4093 -91.0956 -93.7562 0.0017 -20.5032 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1826.18220786 Eh
Zero-point correction 0.147279 Eh
Thermal correction to Energy 0.159406 Eh
Thermal correction to Enthalpy 0.160350 Eh
Thermal correction to Gibbs Free Energy 0.104834 Eh
Sum of electronic and zero-point Energies -1826.034929 Eh
Sum of electronic and thermal Energies -1826.022802 Eh
Sum of electronic and thermal Enthalpies -1826.021858 Eh
Sum of electronic and thermal Free Energies -1826.077374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.5875 0.0053 2.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2176 -89.4689 -88.9534 0.0422 -20.5662 -0.0010

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