GENERAL INFO

Title: 000154965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 1 N 3 O 3 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: -2057.20743217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4973 4.0627 -9.2628 10.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3576 -165.1488 -182.5377 0.9549 -35.3146 -0.3700

JOB |

Energies

Energy Value Units
SCF Done: -2057.20738098 Eh
Zero-point correction 0.345028 Eh
Thermal correction to Energy 0.371472 Eh
Thermal correction to Enthalpy 0.372417 Eh
Thermal correction to Gibbs Free Energy 0.286583 Eh
Sum of electronic and zero-point Energies -2056.862353 Eh
Sum of electronic and thermal Energies -2056.835909 Eh
Sum of electronic and thermal Enthalpies -2056.834964 Eh
Sum of electronic and thermal Free Energies -2056.920798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4195 7.9472 6.2635 10.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3417 -162.2351 -184.7302 -11.4672 -33.4446 -4.7812

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