GENERAL INFO

Title: 000271830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O6S
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: -1621.76896615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0870 0.2286 -3.1468 4.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1516 -145.1117 -175.2464 -0.4676 -14.5726 5.9251

JOB |

Energies

Energy Value Units
SCF Done: -1621.76897384 Eh
Zero-point correction 0.353745 Eh
Thermal correction to Energy 0.381947 Eh
Thermal correction to Enthalpy 0.382891 Eh
Thermal correction to Gibbs Free Energy 0.288853 Eh
Sum of electronic and zero-point Energies -1621.415229 Eh
Sum of electronic and thermal Energies -1621.387027 Eh
Sum of electronic and thermal Enthalpies -1621.386083 Eh
Sum of electronic and thermal Free Energies -1621.480121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0368 -0.5538 -3.1548 4.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4575 -143.6685 -175.9182 -4.5318 -14.4533 -0.0185

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