GENERAL INFO

Title: 000084076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 5 S 1
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: -1641.24844891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0446 3.0088 -2.2526 8.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0066 -197.0516 -152.4185 15.6584 -9.6105 10.8383

JOB |

Energies

Energy Value Units
SCF Done: -1641.24846764 Eh
Zero-point correction 0.397806 Eh
Thermal correction to Energy 0.426704 Eh
Thermal correction to Enthalpy 0.427649 Eh
Thermal correction to Gibbs Free Energy 0.336431 Eh
Sum of electronic and zero-point Energies -1640.850662 Eh
Sum of electronic and thermal Energies -1640.821763 Eh
Sum of electronic and thermal Enthalpies -1640.820819 Eh
Sum of electronic and thermal Free Energies -1640.912037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8799 -2.7951 2.9917 8.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4194 -195.3148 -155.2346 -13.7192 10.5164 13.8078

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