GENERAL INFO

Title: 000213952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19ClN2OS
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: -1929.09906899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0999 2.8019 -1.9020 3.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8523 -163.4704 -175.1572 -9.8673 5.8340 1.3609

JOB |

Energies

Energy Value Units
SCF Done: -1929.09904797 Eh
Zero-point correction 0.359405 Eh
Thermal correction to Energy 0.383674 Eh
Thermal correction to Enthalpy 0.384618 Eh
Thermal correction to Gibbs Free Energy 0.300450 Eh
Sum of electronic and zero-point Energies -1928.739643 Eh
Sum of electronic and thermal Energies -1928.715374 Eh
Sum of electronic and thermal Enthalpies -1928.714430 Eh
Sum of electronic and thermal Free Energies -1928.798598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3548 -2.5875 -2.1587 3.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9257 -161.7832 -175.0099 -8.2719 -7.1448 0.5943

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