GENERAL INFO

Title: 000118634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 4 S 3
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: -2109.22790537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3702 -0.6896 2.2911 14.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5160 -168.7635 -154.8091 7.2462 8.3430 1.1404

JOB |

Energies

Energy Value Units
SCF Done: -2109.22790870 Eh
Zero-point correction 0.300305 Eh
Thermal correction to Energy 0.325005 Eh
Thermal correction to Enthalpy 0.325949 Eh
Thermal correction to Gibbs Free Energy 0.241240 Eh
Sum of electronic and zero-point Energies -2108.927604 Eh
Sum of electronic and thermal Energies -2108.902904 Eh
Sum of electronic and thermal Enthalpies -2108.901959 Eh
Sum of electronic and thermal Free Energies -2108.986669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3596 -0.5674 2.3891 14.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3362 -168.5612 -155.1558 10.2993 7.5212 0.8846

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