GENERAL INFO

Title: 000250175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3S2
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: -1711.02233650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5396 -6.6610 1.9665 6.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6763 -154.2627 -134.4928 -13.9913 -3.9027 1.4674

JOB |

Energies

Energy Value Units
SCF Done: -1711.02234437 Eh
Zero-point correction 0.282252 Eh
Thermal correction to Energy 0.305250 Eh
Thermal correction to Enthalpy 0.306194 Eh
Thermal correction to Gibbs Free Energy 0.226262 Eh
Sum of electronic and zero-point Energies -1710.740092 Eh
Sum of electronic and thermal Energies -1710.717094 Eh
Sum of electronic and thermal Enthalpies -1710.716150 Eh
Sum of electronic and thermal Free Energies -1710.796083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4392 3.9353 5.7301 6.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9704 -144.2781 -145.1058 -13.0714 -6.5359 -9.4188

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