GENERAL INFO

Title: 000248428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4S2
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: -1522.34465836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9927 0.6440 -0.5579 3.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6047 -105.5304 -103.9248 1.5691 6.0955 5.1206

JOB |

Energies

Energy Value Units
SCF Done: -1522.34461876 Eh
Zero-point correction 0.211067 Eh
Thermal correction to Energy 0.229094 Eh
Thermal correction to Enthalpy 0.230038 Eh
Thermal correction to Gibbs Free Energy 0.160564 Eh
Sum of electronic and zero-point Energies -1522.133552 Eh
Sum of electronic and thermal Energies -1522.115525 Eh
Sum of electronic and thermal Enthalpies -1522.114581 Eh
Sum of electronic and thermal Free Energies -1522.184055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2189 2.8439 0.3365 3.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5169 -117.4273 -111.1359 10.7506 -0.4766 6.1182

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