GENERAL INFO

Title: 000276644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O2S2
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: -1710.89496438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5912 1.0930 -0.8670 2.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2015 -153.5630 -147.7850 6.9794 8.9793 15.3513

JOB |

Energies

Energy Value Units
SCF Done: -1710.89495825 Eh
Zero-point correction 0.270911 Eh
Thermal correction to Energy 0.291678 Eh
Thermal correction to Enthalpy 0.292622 Eh
Thermal correction to Gibbs Free Energy 0.216554 Eh
Sum of electronic and zero-point Energies -1710.624047 Eh
Sum of electronic and thermal Energies -1710.603280 Eh
Sum of electronic and thermal Enthalpies -1710.602336 Eh
Sum of electronic and thermal Free Energies -1710.678404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6890 0.7667 0.9162 2.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3935 -148.6887 -151.8954 -6.9074 9.1795 -14.8162

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