GENERAL INFO

Title: 000198774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -1655.70480100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7103 -5.9825 -0.5617 6.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7061 -134.6470 -127.3305 20.9003 -3.6231 -4.5620

JOB |

Energies

Energy Value Units
SCF Done: -1655.70480918 Eh
Zero-point correction 0.199701 Eh
Thermal correction to Energy 0.216193 Eh
Thermal correction to Enthalpy 0.217137 Eh
Thermal correction to Gibbs Free Energy 0.154161 Eh
Sum of electronic and zero-point Energies -1655.505108 Eh
Sum of electronic and thermal Energies -1655.488616 Eh
Sum of electronic and thermal Enthalpies -1655.487672 Eh
Sum of electronic and thermal Free Energies -1655.550649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9196 5.8842 0.8484 6.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9243 -132.3660 -127.6546 -21.5720 2.2479 -5.0593

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