GENERAL INFO

Title: 000220301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16O3S2
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: -1297.32378792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0343 -1.7667 -2.7688 3.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9333 -87.5410 -87.9918 -0.1970 -5.4911 -9.0366

JOB |

Energies

Energy Value Units
SCF Done: -1297.32379301 Eh
Zero-point correction 0.229325 Eh
Thermal correction to Energy 0.244847 Eh
Thermal correction to Enthalpy 0.245791 Eh
Thermal correction to Gibbs Free Energy 0.184201 Eh
Sum of electronic and zero-point Energies -1297.094468 Eh
Sum of electronic and thermal Energies -1297.078946 Eh
Sum of electronic and thermal Enthalpies -1297.078002 Eh
Sum of electronic and thermal Free Energies -1297.139592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7436 -1.2837 -3.1076 3.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9909 -85.5897 -91.9145 3.0196 -5.9476 -9.0045

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