GENERAL INFO

Title: 000043773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -1785.26496693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -10.7041 -0.0001 10.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2541 -141.0313 -155.2514 -0.0005 -4.1460 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1785.26496734 Eh
Zero-point correction 0.210702 Eh
Thermal correction to Energy 0.230169 Eh
Thermal correction to Enthalpy 0.231113 Eh
Thermal correction to Gibbs Free Energy 0.164168 Eh
Sum of electronic and zero-point Energies -1785.054265 Eh
Sum of electronic and thermal Energies -1785.034799 Eh
Sum of electronic and thermal Enthalpies -1785.033854 Eh
Sum of electronic and thermal Free Energies -1785.100800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 10.7041 0.0001 10.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1282 -134.4833 -155.3772 0.0006 3.8780 -0.0010

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