GENERAL INFO

Title: 000198735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO4S
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: -1530.30898116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4421 -6.3562 -1.4057 6.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4065 -179.2015 -152.1411 5.0227 9.2735 -1.7818

JOB |

Energies

Energy Value Units
SCF Done: -1530.30886076 Eh
Zero-point correction 0.433535 Eh
Thermal correction to Energy 0.459991 Eh
Thermal correction to Enthalpy 0.460935 Eh
Thermal correction to Gibbs Free Energy 0.371132 Eh
Sum of electronic and zero-point Energies -1529.875326 Eh
Sum of electronic and thermal Energies -1529.848870 Eh
Sum of electronic and thermal Enthalpies -1529.847926 Eh
Sum of electronic and thermal Free Energies -1529.937729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3754 3.9265 -5.2098 6.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3127 -165.9506 -164.9404 -1.9423 -10.6106 13.2392

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