GENERAL INFO

Title: 000285263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O6S2
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: -2051.64779292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0445 -10.8786 0.0481 10.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4489 -182.8064 -187.9994 0.1947 11.9462 0.1271

JOB |

Energies

Energy Value Units
SCF Done: -2051.64780600 Eh
Zero-point correction 0.330250 Eh
Thermal correction to Energy 0.358436 Eh
Thermal correction to Enthalpy 0.359381 Eh
Thermal correction to Gibbs Free Energy 0.267072 Eh
Sum of electronic and zero-point Energies -2051.317556 Eh
Sum of electronic and thermal Energies -2051.289370 Eh
Sum of electronic and thermal Enthalpies -2051.288425 Eh
Sum of electronic and thermal Free Energies -2051.380734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0635 10.8784 -0.0568 10.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0928 -185.6302 -187.3586 -0.3249 -13.6691 0.1215

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