GENERAL INFO

Title: 000263559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14S3
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: -1506.74785139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8904 -0.7705 1.7983 2.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7106 -86.6740 -88.5069 0.7560 0.1335 -0.9886

JOB |

Energies

Energy Value Units
SCF Done: -1506.74798839 Eh
Zero-point correction 0.202019 Eh
Thermal correction to Energy 0.213527 Eh
Thermal correction to Enthalpy 0.214471 Eh
Thermal correction to Gibbs Free Energy 0.165015 Eh
Sum of electronic and zero-point Energies -1506.545970 Eh
Sum of electronic and thermal Energies -1506.534462 Eh
Sum of electronic and thermal Enthalpies -1506.533517 Eh
Sum of electronic and thermal Free Energies -1506.582973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9820 0.4182 -1.8647 2.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4822 -87.1693 -87.6204 -1.4160 -1.2944 -1.5647

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