GENERAL INFO

Title: 000290020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182922
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: -1581.68125307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1721 -4.3335 -5.0812 7.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0372 -134.2566 -141.5666 11.6722 5.2144 -8.9935

JOB |

Energies

Energy Value Units
SCF Done: -1581.68120812 Eh
Zero-point correction 0.281929 Eh
Thermal correction to Energy 0.303587 Eh
Thermal correction to Enthalpy 0.304531 Eh
Thermal correction to Gibbs Free Energy 0.227540 Eh
Sum of electronic and zero-point Energies -1581.399279 Eh
Sum of electronic and thermal Energies -1581.377622 Eh
Sum of electronic and thermal Enthalpies -1581.376677 Eh
Sum of electronic and thermal Free Energies -1581.453668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1299 4.8490 4.6305 7.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8472 -134.8202 -137.3542 -11.9768 -2.9651 -7.7905

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