GENERAL INFO

Title: 000111957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 1 N 4 O 4 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: -2109.02506767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8686 -1.0322 -0.9407 7.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1543 -175.8487 -185.4532 9.8291 -33.6451 -9.4055

JOB |

Energies

Energy Value Units
SCF Done: -2109.02510665 Eh
Zero-point correction 0.305542 Eh
Thermal correction to Energy 0.333113 Eh
Thermal correction to Enthalpy 0.334057 Eh
Thermal correction to Gibbs Free Energy 0.242603 Eh
Sum of electronic and zero-point Energies -2108.719564 Eh
Sum of electronic and thermal Energies -2108.691994 Eh
Sum of electronic and thermal Enthalpies -2108.691050 Eh
Sum of electronic and thermal Free Energies -2108.782503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8830 -0.0787 1.3096 7.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6474 -171.0769 -188.4993 -34.6933 -13.3275 -6.2082

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