GENERAL INFO

Title: 000235609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O7S2
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: -2164.83953378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8932 -0.3070 -3.2471 16.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2069 -209.7049 -199.7920 10.5699 -17.1285 0.9031

JOB |

Energies

Energy Value Units
SCF Done: -2164.83952160 Eh
Zero-point correction 0.338558 Eh
Thermal correction to Energy 0.369072 Eh
Thermal correction to Enthalpy 0.370016 Eh
Thermal correction to Gibbs Free Energy 0.273935 Eh
Sum of electronic and zero-point Energies -2164.500963 Eh
Sum of electronic and thermal Energies -2164.470450 Eh
Sum of electronic and thermal Enthalpies -2164.469506 Eh
Sum of electronic and thermal Free Energies -2164.565586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9801 0.1855 2.7971 16.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3151 -208.3149 -199.6645 -18.7712 -14.5934 2.7521

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