GENERAL INFO

Title: 000129152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 4 S 1
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: -1471.55967321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9399 -2.5430 0.7715 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3975 -130.7158 -148.8261 -5.1438 -5.3451 -3.4523

JOB |

Energies

Energy Value Units
SCF Done: -1471.55963752 Eh
Zero-point correction 0.349673 Eh
Thermal correction to Energy 0.374201 Eh
Thermal correction to Enthalpy 0.375145 Eh
Thermal correction to Gibbs Free Energy 0.290610 Eh
Sum of electronic and zero-point Energies -1471.209965 Eh
Sum of electronic and thermal Energies -1471.185437 Eh
Sum of electronic and thermal Enthalpies -1471.184492 Eh
Sum of electronic and thermal Free Energies -1471.269027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9678 2.5813 0.5883 2.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3836 -129.8968 -149.2668 -4.4324 5.8839 2.3644

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