GENERAL INFO

Title: 000193322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 8 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: -1814.84308824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9072 8.2763 -2.2247 8.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9580 -187.6523 -183.2811 -4.1292 21.9459 1.0501

JOB |

Energies

Energy Value Units
SCF Done: -1814.84299355 Eh
Zero-point correction 0.460409 Eh
Thermal correction to Energy 0.490092 Eh
Thermal correction to Enthalpy 0.491036 Eh
Thermal correction to Gibbs Free Energy 0.401266 Eh
Sum of electronic and zero-point Energies -1814.382584 Eh
Sum of electronic and thermal Energies -1814.352902 Eh
Sum of electronic and thermal Enthalpies -1814.351958 Eh
Sum of electronic and thermal Free Energies -1814.441728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9921 8.5364 0.4983 8.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.6523 -186.3681 -182.1717 4.8109 18.3861 1.1468

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