GENERAL INFO

Title: 000239920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO7S2
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: -2265.38446292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8241 -2.5818 1.0113 6.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7563 -189.3118 -212.3979 7.8842 -9.9716 7.4539

JOB |

Energies

Energy Value Units
SCF Done: -2265.38446683 Eh
Zero-point correction 0.413196 Eh
Thermal correction to Energy 0.446176 Eh
Thermal correction to Enthalpy 0.447121 Eh
Thermal correction to Gibbs Free Energy 0.345019 Eh
Sum of electronic and zero-point Energies -2264.971271 Eh
Sum of electronic and thermal Energies -2264.938291 Eh
Sum of electronic and thermal Enthalpies -2264.937346 Eh
Sum of electronic and thermal Free Energies -2265.039448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1528 1.6651 -0.9932 6.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0672 -187.6453 -212.0072 -8.6791 10.3800 7.3627

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