GENERAL INFO

Title: 000282812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27NO4S2
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: -2118.76138530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1197 0.1037 3.9098 3.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1099 -186.9904 -205.4962 -6.9302 14.7768 10.7488

JOB |

Energies

Energy Value Units
SCF Done: -2118.76137144 Eh
Zero-point correction 0.461728 Eh
Thermal correction to Energy 0.494421 Eh
Thermal correction to Enthalpy 0.495365 Eh
Thermal correction to Gibbs Free Energy 0.392219 Eh
Sum of electronic and zero-point Energies -2118.299643 Eh
Sum of electronic and thermal Energies -2118.266951 Eh
Sum of electronic and thermal Enthalpies -2118.266006 Eh
Sum of electronic and thermal Free Energies -2118.369152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1578 -0.2901 3.8988 3.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4755 -189.8263 -203.1238 -8.1569 12.9629 12.7793

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