GENERAL INFO

Title: 000139199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2 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: -1180.55969314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0003 0.0147 0.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3893 -84.6621 -74.6947 -4.6067 0.0472 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1180.55969985 Eh
Zero-point correction 0.146390 Eh
Thermal correction to Energy 0.158284 Eh
Thermal correction to Enthalpy 0.159228 Eh
Thermal correction to Gibbs Free Energy 0.105982 Eh
Sum of electronic and zero-point Energies -1180.413310 Eh
Sum of electronic and thermal Energies -1180.401416 Eh
Sum of electronic and thermal Enthalpies -1180.400471 Eh
Sum of electronic and thermal Free Energies -1180.453718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0003 0.0147 0.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7490 -85.3040 -74.6946 -3.9380 -0.0374 0.0207

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