GENERAL INFO

Title: 000225008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O7S
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: -1429.30914708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7556 -0.8263 -3.8027 7.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5694 -143.8060 -142.1263 5.4934 -4.7363 -2.9694

JOB |

Energies

Energy Value Units
SCF Done: -1429.30908612 Eh
Zero-point correction 0.298623 Eh
Thermal correction to Energy 0.319791 Eh
Thermal correction to Enthalpy 0.320736 Eh
Thermal correction to Gibbs Free Energy 0.248031 Eh
Sum of electronic and zero-point Energies -1429.010464 Eh
Sum of electronic and thermal Energies -1428.989295 Eh
Sum of electronic and thermal Enthalpies -1428.988351 Eh
Sum of electronic and thermal Free Energies -1429.061055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3541 1.1164 -4.3774 7.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6395 -140.8738 -144.0459 9.2937 0.4028 3.6073

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