GENERAL INFO

Title: 000247536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O8S
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: -1543.67743967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0707 4.2474 0.7333 4.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8290 -132.3208 -155.7600 -9.0110 0.2803 9.3896

JOB |

Energies

Energy Value Units
SCF Done: -1543.67745582 Eh
Zero-point correction 0.332145 Eh
Thermal correction to Energy 0.356351 Eh
Thermal correction to Enthalpy 0.357295 Eh
Thermal correction to Gibbs Free Energy 0.275446 Eh
Sum of electronic and zero-point Energies -1543.345310 Eh
Sum of electronic and thermal Energies -1543.321105 Eh
Sum of electronic and thermal Enthalpies -1543.320160 Eh
Sum of electronic and thermal Free Energies -1543.402010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9685 -3.7534 1.3291 4.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8920 -144.0737 -152.3752 -0.3616 9.2869 -8.4768

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