GENERAL INFO

Title: 000210843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25ClN2O2S
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: -1969.74694027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0242 0.3635 0.2042 1.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9454 -184.0145 -168.8176 8.0911 -2.5307 -2.7619

JOB |

Energies

Energy Value Units
SCF Done: -1969.74696194 Eh
Zero-point correction 0.425250 Eh
Thermal correction to Energy 0.451021 Eh
Thermal correction to Enthalpy 0.451965 Eh
Thermal correction to Gibbs Free Energy 0.365770 Eh
Sum of electronic and zero-point Energies -1969.321712 Eh
Sum of electronic and thermal Energies -1969.295941 Eh
Sum of electronic and thermal Enthalpies -1969.294997 Eh
Sum of electronic and thermal Free Energies -1969.381192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0892 0.1133 0.1582 1.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7187 -180.0545 -168.6317 8.5440 -2.7672 -2.2185

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