GENERAL INFO

Title: 000037555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1260.26981521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8388 -1.4700 1.2158 2.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2632 -88.8551 -88.0060 5.7345 2.0908 2.6460

JOB |

Energies

Energy Value Units
SCF Done: -1260.26981275 Eh
Zero-point correction 0.226853 Eh
Thermal correction to Energy 0.243543 Eh
Thermal correction to Enthalpy 0.244487 Eh
Thermal correction to Gibbs Free Energy 0.181623 Eh
Sum of electronic and zero-point Energies -1260.042960 Eh
Sum of electronic and thermal Energies -1260.026270 Eh
Sum of electronic and thermal Enthalpies -1260.025326 Eh
Sum of electronic and thermal Free Energies -1260.088189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9146 0.8063 1.6452 2.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0991 -87.4632 -90.2314 2.4438 -5.1539 -1.3996

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