GENERAL INFO

Title: 000286406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H23ClN6O4S
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: -2451.60398431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6004 -0.0450 -4.4880 7.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.1725 -230.3477 -221.6883 5.1168 -3.3371 10.9536

JOB |

Energies

Energy Value Units
SCF Done: -2451.60390759 Eh
Zero-point correction 0.440588 Eh
Thermal correction to Energy 0.476157 Eh
Thermal correction to Enthalpy 0.477101 Eh
Thermal correction to Gibbs Free Energy 0.365413 Eh
Sum of electronic and zero-point Energies -2451.163320 Eh
Sum of electronic and thermal Energies -2451.127751 Eh
Sum of electronic and thermal Enthalpies -2451.126806 Eh
Sum of electronic and thermal Free Energies -2451.238495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4372 1.0438 -4.6026 7.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.2018 -227.1797 -223.6030 10.0234 1.2339 -11.6362

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