GENERAL INFO

Title: 000150268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Cl 2 N 2 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2635.60670667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1425 -3.1910 -0.0901 3.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8660 -138.3803 -190.6693 0.5232 0.4249 1.1868

JOB |

Energies

Energy Value Units
SCF Done: -2635.60671096 Eh
Zero-point correction 0.347053 Eh
Thermal correction to Energy 0.373072 Eh
Thermal correction to Enthalpy 0.374017 Eh
Thermal correction to Gibbs Free Energy 0.287963 Eh
Sum of electronic and zero-point Energies -2635.259658 Eh
Sum of electronic and thermal Energies -2635.233639 Eh
Sum of electronic and thermal Enthalpies -2635.232694 Eh
Sum of electronic and thermal Free Energies -2635.318748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 3.3732 -0.0008 3.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8727 -138.1142 -190.6860 0.0052 1.0960 -0.0095

Report data Creative Commons License
This HTML file Creative Commons License