GENERAL INFO

Title: 000153304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 9 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: -1849.65298773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9142 -4.1354 2.1881 6.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9539 -176.4640 -176.7447 -8.7943 -2.1474 -5.5290

JOB |

Energies

Energy Value Units
SCF Done: -1849.65295073 Eh
Zero-point correction 0.415998 Eh
Thermal correction to Energy 0.446211 Eh
Thermal correction to Enthalpy 0.447155 Eh
Thermal correction to Gibbs Free Energy 0.349910 Eh
Sum of electronic and zero-point Energies -1849.236953 Eh
Sum of electronic and thermal Energies -1849.206740 Eh
Sum of electronic and thermal Enthalpies -1849.205795 Eh
Sum of electronic and thermal Free Energies -1849.303041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4117 -4.6573 2.2137 6.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4242 -176.9502 -177.0398 -5.3739 -3.1168 -5.5075

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