GENERAL INFO

Title: 000256297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H25Cl2N3OS
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: -2599.55665263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1111 0.6239 1.0957 1.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0816 -218.9411 -217.2866 -1.4564 0.9495 18.1904

JOB |

Energies

Energy Value Units
SCF Done: -2599.55659224 Eh
Zero-point correction 0.454870 Eh
Thermal correction to Energy 0.486958 Eh
Thermal correction to Enthalpy 0.487902 Eh
Thermal correction to Gibbs Free Energy 0.383851 Eh
Sum of electronic and zero-point Energies -2599.101722 Eh
Sum of electronic and thermal Energies -2599.069634 Eh
Sum of electronic and thermal Enthalpies -2599.068690 Eh
Sum of electronic and thermal Free Energies -2599.172741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0850 -1.0667 -0.7148 1.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7352 -204.6018 -231.6254 -1.7184 -0.6306 12.2710

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