GENERAL INFO

Title: 000252373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO3S
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: -1452.90065752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4610 -5.2256 -1.1762 5.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6484 -157.3053 -157.8393 11.2473 8.6432 4.3887

JOB |

Energies

Energy Value Units
SCF Done: -1452.90069070 Eh
Zero-point correction 0.386158 Eh
Thermal correction to Energy 0.409916 Eh
Thermal correction to Enthalpy 0.410861 Eh
Thermal correction to Gibbs Free Energy 0.333787 Eh
Sum of electronic and zero-point Energies -1452.514532 Eh
Sum of electronic and thermal Energies -1452.490774 Eh
Sum of electronic and thermal Enthalpies -1452.489830 Eh
Sum of electronic and thermal Free Energies -1452.566904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6845 -4.3580 2.9990 5.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7483 -161.7369 -154.6084 -9.4157 12.5554 -2.7680

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