GENERAL INFO

Title: 000155228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 3 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: -1547.50834440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1387 -0.4813 0.0906 0.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1464 -140.4005 -178.3784 2.7013 7.7192 1.9253

JOB |

Energies

Energy Value Units
SCF Done: -1547.50826677 Eh
Zero-point correction 0.430273 Eh
Thermal correction to Energy 0.456942 Eh
Thermal correction to Enthalpy 0.457886 Eh
Thermal correction to Gibbs Free Energy 0.367365 Eh
Sum of electronic and zero-point Energies -1547.077993 Eh
Sum of electronic and thermal Energies -1547.051325 Eh
Sum of electronic and thermal Enthalpies -1547.050381 Eh
Sum of electronic and thermal Free Energies -1547.140902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4898 0.1192 -0.0709 0.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6117 -144.4501 -178.9149 2.2941 4.1863 5.5086

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