GENERAL INFO

Title: 000035724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 6 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: -2055.26732840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6102 -10.6003 -3.3294 12.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9745 -199.7833 -189.8406 -11.3118 7.0328 -2.2894

JOB |

Energies

Energy Value Units
SCF Done: -2055.26734085 Eh
Zero-point correction 0.319160 Eh
Thermal correction to Energy 0.344306 Eh
Thermal correction to Enthalpy 0.345250 Eh
Thermal correction to Gibbs Free Energy 0.265147 Eh
Sum of electronic and zero-point Energies -2054.948181 Eh
Sum of electronic and thermal Energies -2054.923035 Eh
Sum of electronic and thermal Enthalpies -2054.922091 Eh
Sum of electronic and thermal Free Energies -2055.002194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8325 10.9805 -0.8877 12.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7719 -190.8902 -189.8006 -7.1334 -8.8044 -1.2197

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