GENERAL INFO

Title: 000298092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO3S2
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: -1658.27231803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4555 -0.0387 -0.4048 0.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8312 -144.8792 -140.0235 14.9470 -12.6617 -0.3337

JOB |

Energies

Energy Value Units
SCF Done: -1658.27224495 Eh
Zero-point correction 0.311727 Eh
Thermal correction to Energy 0.335498 Eh
Thermal correction to Enthalpy 0.336442 Eh
Thermal correction to Gibbs Free Energy 0.252801 Eh
Sum of electronic and zero-point Energies -1657.960518 Eh
Sum of electronic and thermal Energies -1657.936747 Eh
Sum of electronic and thermal Enthalpies -1657.935803 Eh
Sum of electronic and thermal Free Energies -1658.019444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3848 0.1170 -0.4596 0.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6290 -141.7816 -141.8034 20.7991 0.2380 1.5248

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