GENERAL INFO

Title: 000112378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 N 4 O 2 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: -1961.35808029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2255 0.2564 -0.1205 8.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5045 -154.6441 -174.6284 10.8052 6.0595 2.8203

JOB |

Energies

Energy Value Units
SCF Done: -1961.35802439 Eh
Zero-point correction 0.347070 Eh
Thermal correction to Energy 0.373476 Eh
Thermal correction to Enthalpy 0.374420 Eh
Thermal correction to Gibbs Free Energy 0.283513 Eh
Sum of electronic and zero-point Energies -1961.010955 Eh
Sum of electronic and thermal Energies -1960.984549 Eh
Sum of electronic and thermal Enthalpies -1960.983604 Eh
Sum of electronic and thermal Free Energies -1961.074511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2195 -0.1346 -0.3853 8.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9884 -153.4166 -174.6436 8.6108 4.9206 1.9437

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