GENERAL INFO

Title: 000037720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 21 S 4
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: -3560.51667382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4538 5.6989 -0.0519 7.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8116 -260.0184 -252.7915 31.3441 -15.5731 -2.8225

JOB |

Energies

Energy Value Units
SCF Done: -3560.51647186 Eh
Zero-point correction 0.330321 Eh
Thermal correction to Energy 0.369110 Eh
Thermal correction to Enthalpy 0.370054 Eh
Thermal correction to Gibbs Free Energy 0.256808 Eh
Sum of electronic and zero-point Energies -3560.186151 Eh
Sum of electronic and thermal Energies -3560.147362 Eh
Sum of electronic and thermal Enthalpies -3560.146417 Eh
Sum of electronic and thermal Free Energies -3560.259664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7111 6.7013 0.2727 7.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4728 -243.0374 -254.2174 24.7430 -14.3828 -5.5081

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