GENERAL INFO

Title: 000104085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 7 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: -2089.02415209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0252 2.1689 2.4197 5.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0379 -166.3616 -180.9438 -22.7774 12.0029 -0.7375

JOB |

Energies

Energy Value Units
SCF Done: -2089.02408285 Eh
Zero-point correction 0.332349 Eh
Thermal correction to Energy 0.361468 Eh
Thermal correction to Enthalpy 0.362413 Eh
Thermal correction to Gibbs Free Energy 0.266176 Eh
Sum of electronic and zero-point Energies -2088.691734 Eh
Sum of electronic and thermal Energies -2088.662614 Eh
Sum of electronic and thermal Enthalpies -2088.661670 Eh
Sum of electronic and thermal Free Energies -2088.757907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1884 2.3848 -1.8787 5.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3568 -180.8438 -176.4153 -1.6113 23.1191 -7.5424

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