GENERAL INFO

Title: 000240632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O8S2
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: -1827.41958465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8853 2.6106 4.5994 5.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6301 -144.0750 -145.3868 3.5689 8.8835 4.8995

JOB |

Energies

Energy Value Units
SCF Done: -1827.41956625 Eh
Zero-point correction 0.309288 Eh
Thermal correction to Energy 0.335151 Eh
Thermal correction to Enthalpy 0.336095 Eh
Thermal correction to Gibbs Free Energy 0.252275 Eh
Sum of electronic and zero-point Energies -1827.110279 Eh
Sum of electronic and thermal Energies -1827.084415 Eh
Sum of electronic and thermal Enthalpies -1827.083471 Eh
Sum of electronic and thermal Free Energies -1827.167291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7260 -5.3097 0.1665 5.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2379 -140.1266 -148.5584 8.4045 1.9348 4.9293

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