GENERAL INFO

Title: 000223353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O10S4
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: -2884.55292841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0013 -0.0008 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8035 -164.7974 -203.3193 -7.7579 12.4676 19.7572

JOB |

Energies

Energy Value Units
SCF Done: -2884.55281634 Eh
Zero-point correction 0.272691 Eh
Thermal correction to Energy 0.303837 Eh
Thermal correction to Enthalpy 0.304781 Eh
Thermal correction to Gibbs Free Energy 0.203408 Eh
Sum of electronic and zero-point Energies -2884.280125 Eh
Sum of electronic and thermal Energies -2884.248979 Eh
Sum of electronic and thermal Enthalpies -2884.248035 Eh
Sum of electronic and thermal Free Energies -2884.349408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0014 0.0008 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3008 -164.4392 -201.1761 8.9424 -15.0765 19.6410

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