GENERAL INFO

Title: 000264202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2S2
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: -1620.93229584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2927 -4.0098 5.4769 8.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0811 -137.4866 -148.6809 9.8557 -8.7424 7.6463

JOB |

Energies

Energy Value Units
SCF Done: -1620.93225892 Eh
Zero-point correction 0.310050 Eh
Thermal correction to Energy 0.333110 Eh
Thermal correction to Enthalpy 0.334054 Eh
Thermal correction to Gibbs Free Energy 0.253303 Eh
Sum of electronic and zero-point Energies -1620.622209 Eh
Sum of electronic and thermal Energies -1620.599149 Eh
Sum of electronic and thermal Enthalpies -1620.598205 Eh
Sum of electronic and thermal Free Energies -1620.678956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2476 3.5354 -5.8277 8.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5475 -135.7146 -148.6569 -8.9365 9.0652 5.7821

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