GENERAL INFO

Title: 000227293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O6S
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: -1733.73813095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0202 -0.6042 0.5282 3.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6549 -165.7157 -184.6911 -4.3816 -1.1181 -1.5709

JOB |

Energies

Energy Value Units
SCF Done: -1733.73808496 Eh
Zero-point correction 0.411718 Eh
Thermal correction to Energy 0.441485 Eh
Thermal correction to Enthalpy 0.442429 Eh
Thermal correction to Gibbs Free Energy 0.349183 Eh
Sum of electronic and zero-point Energies -1733.326367 Eh
Sum of electronic and thermal Energies -1733.296600 Eh
Sum of electronic and thermal Enthalpies -1733.295656 Eh
Sum of electronic and thermal Free Energies -1733.388902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9117 -1.0706 -0.3823 3.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8314 -166.1746 -184.9116 -0.3160 0.9083 0.6841

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