GENERAL INFO

Title: 000230858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O6S2
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: -1944.72882150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4096 2.7052 0.0112 2.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9315 -147.3722 -173.4822 -6.9057 11.4851 -6.7367

JOB |

Energies

Energy Value Units
SCF Done: -1944.72870551 Eh
Zero-point correction 0.365912 Eh
Thermal correction to Energy 0.392729 Eh
Thermal correction to Enthalpy 0.393673 Eh
Thermal correction to Gibbs Free Energy 0.301894 Eh
Sum of electronic and zero-point Energies -1944.362793 Eh
Sum of electronic and thermal Energies -1944.335976 Eh
Sum of electronic and thermal Enthalpies -1944.335032 Eh
Sum of electronic and thermal Free Energies -1944.426812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1061 2.4712 -0.3920 2.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3776 -157.0973 -175.7226 11.1249 9.3771 -3.7037

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