GENERAL INFO

Title: 000155530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1031.46633519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0919 3.4880 -0.6357 3.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0927 -66.6588 -66.2535 -6.2881 0.4999 -0.5279

JOB |

Energies

Energy Value Units
SCF Done: -1031.46631784 Eh
Zero-point correction 0.168331 Eh
Thermal correction to Energy 0.178306 Eh
Thermal correction to Enthalpy 0.179250 Eh
Thermal correction to Gibbs Free Energy 0.130886 Eh
Sum of electronic and zero-point Energies -1031.297987 Eh
Sum of electronic and thermal Energies -1031.288012 Eh
Sum of electronic and thermal Enthalpies -1031.287068 Eh
Sum of electronic and thermal Free Energies -1031.335432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3449 3.4151 0.5395 3.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0841 -64.3835 -66.1969 4.9121 0.1769 1.0467

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