GENERAL INFO

Title: 000152471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 8 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: -2163.95885703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8138 10.2379 2.2756 11.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9105 -168.6587 -192.0461 7.7917 1.3094 4.3322

JOB |

Energies

Energy Value Units
SCF Done: -2163.95886931 Eh
Zero-point correction 0.331352 Eh
Thermal correction to Energy 0.362102 Eh
Thermal correction to Enthalpy 0.363046 Eh
Thermal correction to Gibbs Free Energy 0.267065 Eh
Sum of electronic and zero-point Energies -2163.627517 Eh
Sum of electronic and thermal Energies -2163.596767 Eh
Sum of electronic and thermal Enthalpies -2163.595823 Eh
Sum of electronic and thermal Free Energies -2163.691804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9905 -4.3368 -2.4361 11.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7125 -158.2926 -189.3631 -9.5693 -8.9049 -0.9855

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