GENERAL INFO

Title: 000112835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 1 N 4 O 4 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: -2153.15833132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8729 0.7164 4.8694 11.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5363 -207.0511 -191.1211 13.4317 13.3619 -7.9719

JOB |

Energies

Energy Value Units
SCF Done: -2153.15834766 Eh
Zero-point correction 0.425506 Eh
Thermal correction to Energy 0.457449 Eh
Thermal correction to Enthalpy 0.458393 Eh
Thermal correction to Gibbs Free Energy 0.357407 Eh
Sum of electronic and zero-point Energies -2152.732841 Eh
Sum of electronic and thermal Energies -2152.700899 Eh
Sum of electronic and thermal Enthalpies -2152.699955 Eh
Sum of electronic and thermal Free Energies -2152.800941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9722 -2.4359 4.0152 11.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9370 -195.2042 -198.3750 3.4257 12.5972 -10.2284

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