GENERAL INFO

Title: 000184552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 3 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: -1750.30377503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6496 -4.1515 0.0003 4.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8621 -153.3313 -147.7854 4.8177 0.0034 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1750.30376216 Eh
Zero-point correction 0.243107 Eh
Thermal correction to Energy 0.262365 Eh
Thermal correction to Enthalpy 0.263309 Eh
Thermal correction to Gibbs Free Energy 0.193622 Eh
Sum of electronic and zero-point Energies -1750.060655 Eh
Sum of electronic and thermal Energies -1750.041397 Eh
Sum of electronic and thermal Enthalpies -1750.040453 Eh
Sum of electronic and thermal Free Energies -1750.110140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5746 4.1625 0.0003 4.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6699 -153.7380 -147.7854 7.2719 -0.0034 0.0044

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