GENERAL INFO

Title: 000126251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 4 S 3
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: -1730.92920211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0156 2.0614 -0.0002 2.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3409 -127.2759 -91.9359 0.0009 9.9083 -0.0224

JOB |

Energies

Energy Value Units
SCF Done: -1730.92901143 Eh
Zero-point correction 0.198218 Eh
Thermal correction to Energy 0.214423 Eh
Thermal correction to Enthalpy 0.215368 Eh
Thermal correction to Gibbs Free Energy 0.154933 Eh
Sum of electronic and zero-point Energies -1730.730794 Eh
Sum of electronic and thermal Energies -1730.714588 Eh
Sum of electronic and thermal Enthalpies -1730.713644 Eh
Sum of electronic and thermal Free Energies -1730.774078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 -2.0607 0.0107 2.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0218 -127.2398 -94.2569 0.0075 -7.8244 0.1076

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