GENERAL INFO

Title: 000291904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O9S3
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: -2104.26431777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1333 -1.9233 -2.8529 3.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9689 -137.8551 -129.8201 -2.1364 -7.5602 -3.4576

JOB |

Energies

Energy Value Units
SCF Done: -2104.26433372 Eh
Zero-point correction 0.177780 Eh
Thermal correction to Energy 0.198291 Eh
Thermal correction to Enthalpy 0.199235 Eh
Thermal correction to Gibbs Free Energy 0.126299 Eh
Sum of electronic and zero-point Energies -2104.086554 Eh
Sum of electronic and thermal Energies -2104.066043 Eh
Sum of electronic and thermal Enthalpies -2104.065099 Eh
Sum of electronic and thermal Free Energies -2104.138035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7580 -1.6027 -2.4893 3.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3338 -127.5976 -136.4761 -7.5979 3.7134 -3.4146

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