GENERAL INFO

Title: 000127880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 5 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: -1943.62867981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9822 -1.4500 4.4525 6.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6737 -169.4990 -191.9465 7.7955 -28.3904 -1.1820

JOB |

Energies

Energy Value Units
SCF Done: -1943.62869272 Eh
Zero-point correction 0.388909 Eh
Thermal correction to Energy 0.415837 Eh
Thermal correction to Enthalpy 0.416781 Eh
Thermal correction to Gibbs Free Energy 0.328781 Eh
Sum of electronic and zero-point Energies -1943.239784 Eh
Sum of electronic and thermal Energies -1943.212856 Eh
Sum of electronic and thermal Enthalpies -1943.211911 Eh
Sum of electronic and thermal Free Energies -1943.299912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6914 4.3052 2.3717 6.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4796 -184.1464 -181.7715 25.5780 15.9021 -11.0968

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