GENERAL INFO

Title: 000286795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185377
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: -2451.60437596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2209 -1.8363 -4.7441 5.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4871 -223.0105 -231.6738 -19.5856 7.4658 3.8661

JOB |

Energies

Energy Value Units
SCF Done: -2451.60436929 Eh
Zero-point correction 0.440691 Eh
Thermal correction to Energy 0.476999 Eh
Thermal correction to Enthalpy 0.477943 Eh
Thermal correction to Gibbs Free Energy 0.366542 Eh
Sum of electronic and zero-point Energies -2451.163678 Eh
Sum of electronic and thermal Energies -2451.127370 Eh
Sum of electronic and thermal Enthalpies -2451.126426 Eh
Sum of electronic and thermal Free Energies -2451.237827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4108 1.5256 4.8009 5.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5054 -221.4720 -230.5223 20.4408 -6.3768 4.0881

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