GENERAL INFO

Title: 000091042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 Cl 1 N 2 O 1 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: -2049.19907641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6393 -2.8392 0.1989 3.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2058 -182.2688 -193.9384 -4.2464 -12.4550 9.3922

JOB |

Energies

Energy Value Units
SCF Done: -2049.19903359 Eh
Zero-point correction 0.488000 Eh
Thermal correction to Energy 0.517857 Eh
Thermal correction to Enthalpy 0.518801 Eh
Thermal correction to Gibbs Free Energy 0.419955 Eh
Sum of electronic and zero-point Energies -2048.711034 Eh
Sum of electronic and thermal Energies -2048.681177 Eh
Sum of electronic and thermal Enthalpies -2048.680232 Eh
Sum of electronic and thermal Free Energies -2048.779078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7147 2.7840 0.3125 3.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7755 -181.0530 -194.5877 -7.4230 12.1375 -8.3753

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