GENERAL INFO

Title: 000118584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 2 N 5 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: -2512.84934946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5583 3.9978 0.8744 7.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6101 -204.9339 -193.1356 -13.7939 8.5395 -3.4336

JOB |

Energies

Energy Value Units
SCF Done: -2512.84939995 Eh
Zero-point correction 0.335878 Eh
Thermal correction to Energy 0.364301 Eh
Thermal correction to Enthalpy 0.365245 Eh
Thermal correction to Gibbs Free Energy 0.269969 Eh
Sum of electronic and zero-point Energies -2512.513522 Eh
Sum of electronic and thermal Energies -2512.485099 Eh
Sum of electronic and thermal Enthalpies -2512.484155 Eh
Sum of electronic and thermal Free Energies -2512.579431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6361 -3.9427 -0.4030 7.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7719 -206.6709 -192.5977 15.7581 -10.3111 -1.7394

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