GENERAL INFO

Title: 000112593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2520.58189446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3131 -5.6508 4.9373 7.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2459 -138.3363 -201.0207 11.1297 4.8667 0.5185

JOB |

Energies

Energy Value Units
SCF Done: -2520.58193979 Eh
Zero-point correction 0.416511 Eh
Thermal correction to Energy 0.447712 Eh
Thermal correction to Enthalpy 0.448657 Eh
Thermal correction to Gibbs Free Energy 0.350862 Eh
Sum of electronic and zero-point Energies -2520.165428 Eh
Sum of electronic and thermal Energies -2520.134227 Eh
Sum of electronic and thermal Enthalpies -2520.133283 Eh
Sum of electronic and thermal Free Energies -2520.231078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1067 -7.9398 -3.8630 9.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5516 -138.9357 -199.7132 -7.2115 9.7028 -7.8080

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