GENERAL INFO

Title: 000279328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClFN5O3S
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: -2152.77393630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3924 4.4204 -0.5189 6.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.9193 -178.3717 -181.8132 -4.4995 7.9045 -4.3692

JOB |

Energies

Energy Value Units
SCF Done: -2152.77390422 Eh
Zero-point correction 0.352212 Eh
Thermal correction to Energy 0.381463 Eh
Thermal correction to Enthalpy 0.382407 Eh
Thermal correction to Gibbs Free Energy 0.287634 Eh
Sum of electronic and zero-point Energies -2152.421692 Eh
Sum of electronic and thermal Energies -2152.392441 Eh
Sum of electronic and thermal Enthalpies -2152.391497 Eh
Sum of electronic and thermal Free Energies -2152.486270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2527 -3.9774 -2.3377 6.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.3237 -175.3776 -184.2752 9.5437 -4.0518 1.1247

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