GENERAL INFO

Title: 000229252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O8S
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: -1653.07643269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5910 -9.5602 -4.4682 10.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8780 -168.6195 -156.6915 -6.1632 18.6291 13.7920

JOB |

Energies

Energy Value Units
SCF Done: -1653.07641786 Eh
Zero-point correction 0.342163 Eh
Thermal correction to Energy 0.367726 Eh
Thermal correction to Enthalpy 0.368670 Eh
Thermal correction to Gibbs Free Energy 0.283076 Eh
Sum of electronic and zero-point Energies -1652.734255 Eh
Sum of electronic and thermal Energies -1652.708692 Eh
Sum of electronic and thermal Enthalpies -1652.707747 Eh
Sum of electronic and thermal Free Energies -1652.793342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8697 8.1943 6.5334 10.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6959 -171.3540 -151.4950 10.2429 -17.9537 9.7810

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