GENERAL INFO

Title: 000168679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 S 3
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: -1582.85407092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0064 -1.2689 1.1803 2.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4796 -108.6283 -99.2478 -1.3435 -1.7754 6.9713

JOB |

Energies

Energy Value Units
SCF Done: -1582.85401047 Eh
Zero-point correction 0.207732 Eh
Thermal correction to Energy 0.223373 Eh
Thermal correction to Enthalpy 0.224317 Eh
Thermal correction to Gibbs Free Energy 0.160662 Eh
Sum of electronic and zero-point Energies -1582.646278 Eh
Sum of electronic and thermal Energies -1582.630637 Eh
Sum of electronic and thermal Enthalpies -1582.629693 Eh
Sum of electronic and thermal Free Energies -1582.693348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0099 1.4777 0.8973 2.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9121 -111.4423 -96.1941 -0.1171 2.6707 -3.7379

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