GENERAL INFO

Title: 000236781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O8S
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: -1616.22431406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -6.2272 0.0015 6.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1123 -178.1849 -138.5490 -0.0685 17.0233 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1616.22430830 Eh
Zero-point correction 0.274811 Eh
Thermal correction to Energy 0.298980 Eh
Thermal correction to Enthalpy 0.299924 Eh
Thermal correction to Gibbs Free Energy 0.215075 Eh
Sum of electronic and zero-point Energies -1615.949498 Eh
Sum of electronic and thermal Energies -1615.925328 Eh
Sum of electronic and thermal Enthalpies -1615.924384 Eh
Sum of electronic and thermal Free Energies -1616.009233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.2274 0.0011 6.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1493 -178.1003 -140.5093 0.0072 14.3784 0.0002

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