GENERAL INFO

Title: 000225653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2S5
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: -2412.50559574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8894 -1.7072 -2.7943 4.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5475 -129.3812 -123.9765 1.8956 17.0073 4.2374

JOB |

Energies

Energy Value Units
SCF Done: -2412.50561023 Eh
Zero-point correction 0.159529 Eh
Thermal correction to Energy 0.178171 Eh
Thermal correction to Enthalpy 0.179115 Eh
Thermal correction to Gibbs Free Energy 0.108575 Eh
Sum of electronic and zero-point Energies -2412.346081 Eh
Sum of electronic and thermal Energies -2412.327439 Eh
Sum of electronic and thermal Enthalpies -2412.326495 Eh
Sum of electronic and thermal Free Energies -2412.397035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8214 0.3122 -3.3191 4.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8165 -123.8605 -120.0735 -19.4848 6.9687 -3.4964

Report data Creative Commons License
This HTML file Creative Commons License