GENERAL INFO

Title: 000256092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25Cl2N5O2S
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: -2669.91898204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0635 -1.4334 1.6558 4.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6170 -216.8055 -233.5207 7.8960 -17.2357 1.7432

JOB |

Energies

Energy Value Units
SCF Done: -2669.91897595 Eh
Zero-point correction 0.450980 Eh
Thermal correction to Energy 0.483348 Eh
Thermal correction to Enthalpy 0.484292 Eh
Thermal correction to Gibbs Free Energy 0.378968 Eh
Sum of electronic and zero-point Energies -2669.467996 Eh
Sum of electronic and thermal Energies -2669.435628 Eh
Sum of electronic and thermal Enthalpies -2669.434684 Eh
Sum of electronic and thermal Free Energies -2669.540008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8449 2.5469 -0.1881 4.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0785 -227.3944 -224.1950 -12.0970 8.0537 8.4537

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