GENERAL INFO

Title: 000112592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 2 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: -2520.17328187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0583 -0.1901 6.9087 8.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3856 -179.3516 -203.6553 -8.8603 6.6479 11.3509

JOB |

Energies

Energy Value Units
SCF Done: -2520.17334261 Eh
Zero-point correction 0.403297 Eh
Thermal correction to Energy 0.433432 Eh
Thermal correction to Enthalpy 0.434376 Eh
Thermal correction to Gibbs Free Energy 0.341860 Eh
Sum of electronic and zero-point Energies -2519.770046 Eh
Sum of electronic and thermal Energies -2519.739911 Eh
Sum of electronic and thermal Enthalpies -2519.738967 Eh
Sum of electronic and thermal Free Energies -2519.831483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9050 -0.1444 -6.9976 8.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0427 -178.6858 -204.0394 7.2875 9.9661 -12.0428

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