GENERAL INFO

Title: 000131333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 9 S 2
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: -2126.24490656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7533 -4.9447 1.0935 5.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3429 -189.1955 -153.2908 -4.1863 -6.1724 8.8796

JOB |

Energies

Energy Value Units
SCF Done: -2126.24497717 Eh
Zero-point correction 0.340100 Eh
Thermal correction to Energy 0.371784 Eh
Thermal correction to Enthalpy 0.372728 Eh
Thermal correction to Gibbs Free Energy 0.273992 Eh
Sum of electronic and zero-point Energies -2125.904878 Eh
Sum of electronic and thermal Energies -2125.873193 Eh
Sum of electronic and thermal Enthalpies -2125.872249 Eh
Sum of electronic and thermal Free Energies -2125.970985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3906 0.9335 4.7045 5.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7945 -152.2953 -188.6854 -7.9099 -3.9811 -6.0798

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