GENERAL INFO

Title: 000091040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59316
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: -2049.19583629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7195 -0.2569 0.1581 1.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6366 -187.9846 -190.0567 16.9511 -9.9623 7.6296

JOB |

Energies

Energy Value Units
SCF Done: -2049.19586229 Eh
Zero-point correction 0.487926 Eh
Thermal correction to Energy 0.517708 Eh
Thermal correction to Enthalpy 0.518652 Eh
Thermal correction to Gibbs Free Energy 0.420991 Eh
Sum of electronic and zero-point Energies -2048.707936 Eh
Sum of electronic and thermal Energies -2048.678155 Eh
Sum of electronic and thermal Enthalpies -2048.677211 Eh
Sum of electronic and thermal Free Energies -2048.774871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7254 0.2096 -0.1584 1.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3087 -186.7210 -190.3599 -15.2307 10.2462 7.2067

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