GENERAL INFO

Title: 000298250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10Cl2O6S
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: -2040.95062352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8434 -0.0875 2.7262 3.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2672 -105.0166 -125.1208 4.1004 -0.5658 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -2040.95071956 Eh
Zero-point correction 0.176284 Eh
Thermal correction to Energy 0.193361 Eh
Thermal correction to Enthalpy 0.194305 Eh
Thermal correction to Gibbs Free Energy 0.130285 Eh
Sum of electronic and zero-point Energies -2040.774436 Eh
Sum of electronic and thermal Energies -2040.757359 Eh
Sum of electronic and thermal Enthalpies -2040.756414 Eh
Sum of electronic and thermal Free Energies -2040.820435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9439 2.2846 1.2795 3.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1817 -116.7547 -112.1475 -0.9027 1.3130 -9.6127

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