GENERAL INFO

Title: 000235606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO4S2
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: -1884.09635935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6400 0.4452 -1.0815 1.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2485 -167.1991 -177.5329 -2.7639 -3.5580 8.6534

JOB |

Energies

Energy Value Units
SCF Done: -1884.09635197 Eh
Zero-point correction 0.313671 Eh
Thermal correction to Energy 0.338639 Eh
Thermal correction to Enthalpy 0.339583 Eh
Thermal correction to Gibbs Free Energy 0.257020 Eh
Sum of electronic and zero-point Energies -1883.782681 Eh
Sum of electronic and thermal Energies -1883.757713 Eh
Sum of electronic and thermal Enthalpies -1883.756769 Eh
Sum of electronic and thermal Free Energies -1883.839332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5937 -0.4474 -1.1077 1.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3802 -167.4268 -175.7095 -4.8142 7.2172 -9.4615

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