GENERAL INFO

Title: 000154707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 2 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: -1694.85577454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9103 -5.8581 -3.3396 7.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4438 -148.4636 -127.5402 2.7426 1.9471 -5.5784

JOB |

Energies

Energy Value Units
SCF Done: -1694.85583383 Eh
Zero-point correction 0.225125 Eh
Thermal correction to Energy 0.243491 Eh
Thermal correction to Enthalpy 0.244435 Eh
Thermal correction to Gibbs Free Energy 0.177092 Eh
Sum of electronic and zero-point Energies -1694.630709 Eh
Sum of electronic and thermal Energies -1694.612343 Eh
Sum of electronic and thermal Enthalpies -1694.611398 Eh
Sum of electronic and thermal Free Energies -1694.678742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7912 4.5907 5.0308 7.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1533 -140.2628 -135.7084 -6.1697 -2.1906 -11.8526

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