GENERAL INFO

Title: 000274913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO2S2
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: -1696.12637763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6868 3.3533 -2.3998 4.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8445 -142.3552 -158.4104 -22.8574 -23.1889 6.6653

JOB |

Energies

Energy Value Units
SCF Done: -1696.12641602 Eh
Zero-point correction 0.304778 Eh
Thermal correction to Energy 0.326438 Eh
Thermal correction to Enthalpy 0.327382 Eh
Thermal correction to Gibbs Free Energy 0.251008 Eh
Sum of electronic and zero-point Energies -1695.821638 Eh
Sum of electronic and thermal Energies -1695.799978 Eh
Sum of electronic and thermal Enthalpies -1695.799034 Eh
Sum of electronic and thermal Free Energies -1695.875408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8767 3.4865 -2.0421 4.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0365 -144.4135 -157.9009 -18.8435 -24.1932 5.7048

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