GENERAL INFO

Title: 000194488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO10S
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: -1711.31898913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1549 5.3814 0.5012 5.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7956 -167.5445 -165.4636 -5.8007 -1.1401 -5.1369

JOB |

Energies

Energy Value Units
SCF Done: -1711.31904414 Eh
Zero-point correction 0.353309 Eh
Thermal correction to Energy 0.380128 Eh
Thermal correction to Enthalpy 0.381073 Eh
Thermal correction to Gibbs Free Energy 0.294655 Eh
Sum of electronic and zero-point Energies -1710.965736 Eh
Sum of electronic and thermal Energies -1710.938916 Eh
Sum of electronic and thermal Enthalpies -1710.937971 Eh
Sum of electronic and thermal Free Energies -1711.024389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8419 -4.5267 -3.1574 5.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5154 -158.2668 -172.1762 6.3690 2.2031 -2.7200

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