GENERAL INFO

Title: 000292322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO6S
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: -1718.57161842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1713 -0.9585 1.0727 8.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1945 -169.1430 -193.8552 -5.6985 -12.0766 2.3941

JOB |

Energies

Energy Value Units
SCF Done: -1718.57159030 Eh
Zero-point correction 0.440203 Eh
Thermal correction to Energy 0.470937 Eh
Thermal correction to Enthalpy 0.471881 Eh
Thermal correction to Gibbs Free Energy 0.379601 Eh
Sum of electronic and zero-point Energies -1718.131387 Eh
Sum of electronic and thermal Energies -1718.100653 Eh
Sum of electronic and thermal Enthalpies -1718.099709 Eh
Sum of electronic and thermal Free Energies -1718.191989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1474 0.7567 -1.3784 8.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3750 -168.9026 -193.4634 7.1540 11.3377 -0.7119

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