GENERAL INFO

Title: 000270449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20OS2
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: -1263.60258316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7198 -1.2462 3.4993 4.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5297 -96.3262 -102.3635 -5.6738 13.6120 1.0951

JOB |

Energies

Energy Value Units
SCF Done: -1263.60263151 Eh
Zero-point correction 0.281245 Eh
Thermal correction to Energy 0.298996 Eh
Thermal correction to Enthalpy 0.299940 Eh
Thermal correction to Gibbs Free Energy 0.232186 Eh
Sum of electronic and zero-point Energies -1263.321387 Eh
Sum of electronic and thermal Energies -1263.303636 Eh
Sum of electronic and thermal Enthalpies -1263.302692 Eh
Sum of electronic and thermal Free Energies -1263.370446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7841 -0.9899 -3.5489 4.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9391 -95.7736 -99.7404 5.9674 12.6517 -0.1950

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