GENERAL INFO

Title: 000138136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -1032.66761009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2154 -2.0740 1.3063 2.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3742 -68.7944 -68.6319 -2.1496 -0.3294 1.2486

JOB |

Energies

Energy Value Units
SCF Done: -1032.66766616 Eh
Zero-point correction 0.186933 Eh
Thermal correction to Energy 0.199117 Eh
Thermal correction to Enthalpy 0.200061 Eh
Thermal correction to Gibbs Free Energy 0.148242 Eh
Sum of electronic and zero-point Energies -1032.480734 Eh
Sum of electronic and thermal Energies -1032.468549 Eh
Sum of electronic and thermal Enthalpies -1032.467605 Eh
Sum of electronic and thermal Free Energies -1032.519424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2374 2.4303 -0.3019 2.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4475 -68.8516 -67.3534 -1.1581 1.9090 -0.2925

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