GENERAL INFO

Title: 000105325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 O 7 S 2
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: -2207.70999487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2119 6.6384 -2.0157 11.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3420 -187.3235 -220.1554 2.3540 24.1017 -4.7626

JOB |

Energies

Energy Value Units
SCF Done: -2207.70999644 Eh
Zero-point correction 0.355389 Eh
Thermal correction to Energy 0.384997 Eh
Thermal correction to Enthalpy 0.385941 Eh
Thermal correction to Gibbs Free Energy 0.293769 Eh
Sum of electronic and zero-point Energies -2207.354607 Eh
Sum of electronic and thermal Energies -2207.324999 Eh
Sum of electronic and thermal Enthalpies -2207.324055 Eh
Sum of electronic and thermal Free Energies -2207.416228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9768 9.1810 0.2022 11.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1370 -185.4030 -212.4005 7.6618 23.3864 -3.9355

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