GENERAL INFO

Title: 000091038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 Cl 2 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: -2394.19601013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4958 -0.6427 2.3888 3.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2685 -188.4084 -194.2027 14.9717 3.4906 7.3272

JOB |

Energies

Energy Value Units
SCF Done: -2394.19600102 Eh
Zero-point correction 0.447206 Eh
Thermal correction to Energy 0.474588 Eh
Thermal correction to Enthalpy 0.475532 Eh
Thermal correction to Gibbs Free Energy 0.384240 Eh
Sum of electronic and zero-point Energies -2393.748795 Eh
Sum of electronic and thermal Energies -2393.721413 Eh
Sum of electronic and thermal Enthalpies -2393.720469 Eh
Sum of electronic and thermal Free Energies -2393.811761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5075 0.1769 2.4547 3.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5233 -185.2000 -195.6810 13.7632 -1.7061 -5.9621

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