GENERAL INFO

Title: 000264198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2S2
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: -1619.70784261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0748 3.4103 0.3023 4.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1363 -129.1345 -140.7289 -2.8581 -4.8214 -8.1064

JOB |

Energies

Energy Value Units
SCF Done: -1619.70774963 Eh
Zero-point correction 0.285415 Eh
Thermal correction to Energy 0.307403 Eh
Thermal correction to Enthalpy 0.308347 Eh
Thermal correction to Gibbs Free Energy 0.230497 Eh
Sum of electronic and zero-point Energies -1619.422334 Eh
Sum of electronic and thermal Energies -1619.400346 Eh
Sum of electronic and thermal Enthalpies -1619.399402 Eh
Sum of electronic and thermal Free Energies -1619.477252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2199 -3.0184 -1.4110 4.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7678 -125.5470 -144.3108 3.8599 1.9893 -3.2249

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