GENERAL INFO

Title: 000239794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14ClN3O4S
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: -2129.96315091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2262 -1.5615 -1.7805 4.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7771 -189.7211 -185.9728 35.6957 25.9933 -5.1217

JOB |

Energies

Energy Value Units
SCF Done: -2129.96319226 Eh
Zero-point correction 0.306611 Eh
Thermal correction to Energy 0.332727 Eh
Thermal correction to Enthalpy 0.333671 Eh
Thermal correction to Gibbs Free Energy 0.246852 Eh
Sum of electronic and zero-point Energies -2129.656581 Eh
Sum of electronic and thermal Energies -2129.630465 Eh
Sum of electronic and thermal Enthalpies -2129.629521 Eh
Sum of electronic and thermal Free Energies -2129.716340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9450 1.7251 -2.2198 4.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3051 -193.8747 -190.9160 28.3635 -25.4949 9.8922

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