GENERAL INFO

Title: 000247648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O6S2
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: -1637.78641402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 5.7434 -0.0001 5.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3479 -143.7224 -130.1288 0.0029 -25.2881 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1637.78641548 Eh
Zero-point correction 0.275408 Eh
Thermal correction to Energy 0.297701 Eh
Thermal correction to Enthalpy 0.298645 Eh
Thermal correction to Gibbs Free Energy 0.219606 Eh
Sum of electronic and zero-point Energies -1637.511007 Eh
Sum of electronic and thermal Energies -1637.488714 Eh
Sum of electronic and thermal Enthalpies -1637.487770 Eh
Sum of electronic and thermal Free Energies -1637.566810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.7434 0.0002 5.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4560 -140.8563 -130.0203 0.0002 -25.3772 -0.0002

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