GENERAL INFO

Title: 000280296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2S2
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: -1581.68768905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1128 0.3020 2.7228 3.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7243 -126.4011 -140.5331 -7.8411 6.6480 9.3729

JOB |

Energies

Energy Value Units
SCF Done: -1581.68766748 Eh
Zero-point correction 0.280413 Eh
Thermal correction to Energy 0.301806 Eh
Thermal correction to Enthalpy 0.302750 Eh
Thermal correction to Gibbs Free Energy 0.226139 Eh
Sum of electronic and zero-point Energies -1581.407255 Eh
Sum of electronic and thermal Energies -1581.385862 Eh
Sum of electronic and thermal Enthalpies -1581.384917 Eh
Sum of electronic and thermal Free Energies -1581.461528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8779 1.6332 -2.4033 3.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5250 -121.0425 -146.7106 3.0470 2.6853 0.8660

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