GENERAL INFO

Title: 000264695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO2S2
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: -1733.89369387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0121 -3.3254 -5.7541 7.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1935 -141.0931 -165.0719 1.9736 13.8856 -10.6841

JOB |

Energies

Energy Value Units
SCF Done: -1733.89356753 Eh
Zero-point correction 0.305588 Eh
Thermal correction to Energy 0.327261 Eh
Thermal correction to Enthalpy 0.328206 Eh
Thermal correction to Gibbs Free Energy 0.252416 Eh
Sum of electronic and zero-point Energies -1733.587980 Eh
Sum of electronic and thermal Energies -1733.566306 Eh
Sum of electronic and thermal Enthalpies -1733.565362 Eh
Sum of electronic and thermal Free Energies -1733.641152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8134 -1.3015 -6.6356 7.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6121 -137.1687 -168.4923 -2.2253 10.9859 -1.0681

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