GENERAL INFO

Title: 000057797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 4 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: -1566.12122799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1047 0.0595 2.7188 2.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7578 -149.4427 -167.0784 -22.1223 0.3721 -2.2280

JOB |

Energies

Energy Value Units
SCF Done: -1566.12127328 Eh
Zero-point correction 0.392222 Eh
Thermal correction to Energy 0.419291 Eh
Thermal correction to Enthalpy 0.420235 Eh
Thermal correction to Gibbs Free Energy 0.331625 Eh
Sum of electronic and zero-point Energies -1565.729051 Eh
Sum of electronic and thermal Energies -1565.701982 Eh
Sum of electronic and thermal Enthalpies -1565.701038 Eh
Sum of electronic and thermal Free Energies -1565.789649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1778 0.1512 2.6854 2.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4232 -154.3351 -166.5673 -20.9166 2.8639 -4.1119

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