GENERAL INFO

Title: 000268199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO4S2
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: -1844.84754466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7597 -3.6582 -6.5081 7.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4755 -154.9564 -143.9131 -17.0446 12.1956 -10.1559

JOB |

Energies

Energy Value Units
SCF Done: -1844.84754827 Eh
Zero-point correction 0.285066 Eh
Thermal correction to Energy 0.309178 Eh
Thermal correction to Enthalpy 0.310123 Eh
Thermal correction to Gibbs Free Energy 0.227112 Eh
Sum of electronic and zero-point Energies -1844.562482 Eh
Sum of electronic and thermal Energies -1844.538370 Eh
Sum of electronic and thermal Enthalpies -1844.537426 Eh
Sum of electronic and thermal Free Energies -1844.620436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3596 4.8788 -5.8291 7.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6531 -151.4349 -164.6862 -13.6990 -1.6504 -6.3857

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