GENERAL INFO

Title: 000090823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 Cl 1 N 2 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: -1974.06956149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6187 -1.6388 -0.7365 2.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2174 -189.6287 -180.9025 10.4994 0.3611 -4.5658

JOB |

Energies

Energy Value Units
SCF Done: -1974.06946171 Eh
Zero-point correction 0.484092 Eh
Thermal correction to Energy 0.512683 Eh
Thermal correction to Enthalpy 0.513627 Eh
Thermal correction to Gibbs Free Energy 0.418865 Eh
Sum of electronic and zero-point Energies -1973.585370 Eh
Sum of electronic and thermal Energies -1973.556779 Eh
Sum of electronic and thermal Enthalpies -1973.555835 Eh
Sum of electronic and thermal Free Energies -1973.650597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6826 1.5469 -0.7894 2.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5350 -188.0609 -181.2923 8.6363 0.3792 4.5434

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