GENERAL INFO

Title: 000173468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 8 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: -1977.17706726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2000 7.9345 6.9958 10.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9923 -172.8229 -154.0764 -5.0655 -24.0542 -7.8153

JOB |

Energies

Energy Value Units
SCF Done: -1977.17703873 Eh
Zero-point correction 0.287882 Eh
Thermal correction to Energy 0.314191 Eh
Thermal correction to Enthalpy 0.315135 Eh
Thermal correction to Gibbs Free Energy 0.230406 Eh
Sum of electronic and zero-point Energies -1976.889157 Eh
Sum of electronic and thermal Energies -1976.862848 Eh
Sum of electronic and thermal Enthalpies -1976.861904 Eh
Sum of electronic and thermal Free Energies -1976.946633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0384 7.9380 -6.9947 10.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5702 -170.7847 -151.7115 5.3338 -23.5131 6.5526

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