GENERAL INFO

Title: 000246504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO8S2
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: -1957.57367577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3043 0.9546 -0.9500 4.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5579 -171.9539 -158.6407 -7.9295 8.2883 11.4436

JOB |

Energies

Energy Value Units
SCF Done: -1957.57358313 Eh
Zero-point correction 0.317823 Eh
Thermal correction to Energy 0.344798 Eh
Thermal correction to Enthalpy 0.345742 Eh
Thermal correction to Gibbs Free Energy 0.258672 Eh
Sum of electronic and zero-point Energies -1957.255760 Eh
Sum of electronic and thermal Energies -1957.228785 Eh
Sum of electronic and thermal Enthalpies -1957.227841 Eh
Sum of electronic and thermal Free Energies -1957.314911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3108 1.1212 0.7103 4.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0572 -176.4230 -154.0948 10.3976 6.5828 -6.9616

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