GENERAL INFO

Title: 000292317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO6S
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: -1679.31431342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1681 -0.0964 1.8473 10.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2098 -188.9041 -173.6691 3.8974 5.2334 6.3932

JOB |

Energies

Energy Value Units
SCF Done: -1679.31432376 Eh
Zero-point correction 0.413249 Eh
Thermal correction to Energy 0.442939 Eh
Thermal correction to Enthalpy 0.443884 Eh
Thermal correction to Gibbs Free Energy 0.350769 Eh
Sum of electronic and zero-point Energies -1678.901074 Eh
Sum of electronic and thermal Energies -1678.871384 Eh
Sum of electronic and thermal Enthalpies -1678.870440 Eh
Sum of electronic and thermal Free Energies -1678.963555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2428 -0.8253 1.1052 10.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1627 -189.5086 -173.3738 6.3275 -2.2058 -6.7529

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