GENERAL INFO

Title: 000295793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClN3O2S
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: -1752.72570125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2875 -1.4994 2.4024 2.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3546 -126.0049 -139.7908 17.1913 3.1551 5.5893

JOB |

Energies

Energy Value Units
SCF Done: -1752.72575006 Eh
Zero-point correction 0.286820 Eh
Thermal correction to Energy 0.309020 Eh
Thermal correction to Enthalpy 0.309964 Eh
Thermal correction to Gibbs Free Energy 0.230480 Eh
Sum of electronic and zero-point Energies -1752.438930 Eh
Sum of electronic and thermal Energies -1752.416730 Eh
Sum of electronic and thermal Enthalpies -1752.415786 Eh
Sum of electronic and thermal Free Energies -1752.495270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2501 -1.7570 2.2256 2.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5208 -137.8649 -137.3324 23.8590 5.6739 5.3789

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