GENERAL INFO

Title: 000221280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16OS2
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: -1185.10333832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5241 0.1310 -3.3000 3.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7069 -79.6971 -89.6275 -5.4711 6.1447 0.4612

JOB |

Energies

Energy Value Units
SCF Done: -1185.10332694 Eh
Zero-point correction 0.224856 Eh
Thermal correction to Energy 0.239788 Eh
Thermal correction to Enthalpy 0.240732 Eh
Thermal correction to Gibbs Free Energy 0.181844 Eh
Sum of electronic and zero-point Energies -1184.878471 Eh
Sum of electronic and thermal Energies -1184.863539 Eh
Sum of electronic and thermal Enthalpies -1184.862595 Eh
Sum of electronic and thermal Free Energies -1184.921483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8206 2.6067 1.7636 3.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0228 -85.3205 -84.4320 -3.2481 -7.4310 -3.3575

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