GENERAL INFO

Title: 000055010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1109.96728394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5327 0.2675 -1.0414 1.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1612 -82.4062 -78.6577 -5.1637 3.1518 0.0385

JOB |

Energies

Energy Value Units
SCF Done: -1109.96730605 Eh
Zero-point correction 0.223750 Eh
Thermal correction to Energy 0.236348 Eh
Thermal correction to Enthalpy 0.237292 Eh
Thermal correction to Gibbs Free Energy 0.183819 Eh
Sum of electronic and zero-point Energies -1109.743556 Eh
Sum of electronic and thermal Energies -1109.730958 Eh
Sum of electronic and thermal Enthalpies -1109.730014 Eh
Sum of electronic and thermal Free Energies -1109.783487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5120 -0.2935 1.0449 1.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7618 -82.1268 -78.4629 5.4468 -2.9907 -0.1360

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