GENERAL INFO

Title: 000194638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 4 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: -2050.39567824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.8429 0.0004 1.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9767 -93.8033 -108.0123 -0.0167 -24.1974 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -2050.39564847 Eh
Zero-point correction 0.145021 Eh
Thermal correction to Energy 0.161941 Eh
Thermal correction to Enthalpy 0.162886 Eh
Thermal correction to Gibbs Free Energy 0.101117 Eh
Sum of electronic and zero-point Energies -2050.250627 Eh
Sum of electronic and thermal Energies -2050.233707 Eh
Sum of electronic and thermal Enthalpies -2050.232763 Eh
Sum of electronic and thermal Free Energies -2050.294532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -1.8428 -0.0003 1.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6607 -93.2981 -104.3300 0.0395 22.9758 -0.0102

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