GENERAL INFO

Title: 000055687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 4 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: -1483.09422062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8763 0.2816 -2.9365 3.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4820 -106.7750 -104.0096 -4.3064 -1.8004 -2.7830

JOB |

Energies

Energy Value Units
SCF Done: -1483.09418131 Eh
Zero-point correction 0.183908 Eh
Thermal correction to Energy 0.199842 Eh
Thermal correction to Enthalpy 0.200786 Eh
Thermal correction to Gibbs Free Energy 0.139475 Eh
Sum of electronic and zero-point Energies -1482.910273 Eh
Sum of electronic and thermal Energies -1482.894340 Eh
Sum of electronic and thermal Enthalpies -1482.893395 Eh
Sum of electronic and thermal Free Energies -1482.954706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7915 0.2412 2.9645 3.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6326 -104.4903 -103.5347 0.4748 -2.1914 2.0453

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