GENERAL INFO

Title: 000153082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 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: -1974.59717143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7863 1.2358 2.7076 4.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7623 -162.7334 -169.7978 16.6227 0.9330 0.0924

JOB |

Energies

Energy Value Units
SCF Done: -1974.59713808 Eh
Zero-point correction 0.232896 Eh
Thermal correction to Energy 0.256370 Eh
Thermal correction to Enthalpy 0.257314 Eh
Thermal correction to Gibbs Free Energy 0.179145 Eh
Sum of electronic and zero-point Energies -1974.364242 Eh
Sum of electronic and thermal Energies -1974.340768 Eh
Sum of electronic and thermal Enthalpies -1974.339824 Eh
Sum of electronic and thermal Free Energies -1974.417993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8325 -1.1526 2.6966 4.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5526 -161.9280 -169.9923 15.8266 -0.8110 0.1446

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