GENERAL INFO

Title: 000293412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2S2
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: -1750.21419887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9058 2.7523 0.0908 2.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8043 -142.8058 -162.3907 -0.3012 -1.9008 -5.1025

JOB |

Energies

Energy Value Units
SCF Done: -1750.21415351 Eh
Zero-point correction 0.303474 Eh
Thermal correction to Energy 0.323927 Eh
Thermal correction to Enthalpy 0.324871 Eh
Thermal correction to Gibbs Free Energy 0.251800 Eh
Sum of electronic and zero-point Energies -1749.910679 Eh
Sum of electronic and thermal Energies -1749.890226 Eh
Sum of electronic and thermal Enthalpies -1749.889282 Eh
Sum of electronic and thermal Free Energies -1749.962354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9337 -2.2761 -1.5335 2.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1810 -153.1499 -150.8081 -2.4626 2.6637 11.1880

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