GENERAL INFO

Title: 000009099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1148.02269310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3798 0.0165 -0.0050 0.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0371 -84.6526 -87.1947 0.0530 -0.0176 -2.9974

JOB |

Energies

Energy Value Units
SCF Done: -1148.02267996 Eh
Zero-point correction 0.232357 Eh
Thermal correction to Energy 0.243013 Eh
Thermal correction to Enthalpy 0.243958 Eh
Thermal correction to Gibbs Free Energy 0.196399 Eh
Sum of electronic and zero-point Energies -1147.790323 Eh
Sum of electronic and thermal Energies -1147.779666 Eh
Sum of electronic and thermal Enthalpies -1147.778722 Eh
Sum of electronic and thermal Free Energies -1147.826281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3807 -0.0137 -0.0107 0.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2233 -87.0234 -84.8258 0.0432 0.0344 3.0645

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