GENERAL INFO

Title: 000261826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O2S2
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: -1454.15025238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5405 0.4776 2.0804 2.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4885 -112.2310 -127.0636 -3.6893 8.1946 -4.9176

JOB |

Energies

Energy Value Units
SCF Done: -1454.15017307 Eh
Zero-point correction 0.325041 Eh
Thermal correction to Energy 0.345151 Eh
Thermal correction to Enthalpy 0.346095 Eh
Thermal correction to Gibbs Free Energy 0.272183 Eh
Sum of electronic and zero-point Energies -1453.825132 Eh
Sum of electronic and thermal Energies -1453.805022 Eh
Sum of electronic and thermal Enthalpies -1453.804078 Eh
Sum of electronic and thermal Free Energies -1453.877990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6766 0.5684 -2.0170 2.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4248 -113.8264 -126.2590 1.8116 10.0364 4.9874

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