GENERAL INFO

Title: 000207358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O5S2
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: -1861.44888635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2004 -0.6924 -1.1569 1.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4776 -165.7801 -155.1059 9.2793 -5.1883 -0.6145

JOB |

Energies

Energy Value Units
SCF Done: -1861.44884141 Eh
Zero-point correction 0.294501 Eh
Thermal correction to Energy 0.317882 Eh
Thermal correction to Enthalpy 0.318826 Eh
Thermal correction to Gibbs Free Energy 0.240323 Eh
Sum of electronic and zero-point Energies -1861.154340 Eh
Sum of electronic and thermal Energies -1861.130959 Eh
Sum of electronic and thermal Enthalpies -1861.130015 Eh
Sum of electronic and thermal Free Energies -1861.208518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0859 -0.7792 -1.1159 1.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7574 -164.2212 -155.3312 11.4228 -4.9906 0.0651

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