GENERAL INFO

Title: 000286274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23Cl2N5O4S
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: -2818.85883640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0577 0.8719 -4.6339 5.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.6285 -230.1639 -224.9955 -7.7879 1.2139 10.4830

JOB |

Energies

Energy Value Units
SCF Done: -2818.85875427 Eh
Zero-point correction 0.432493 Eh
Thermal correction to Energy 0.467527 Eh
Thermal correction to Enthalpy 0.468472 Eh
Thermal correction to Gibbs Free Energy 0.358326 Eh
Sum of electronic and zero-point Energies -2818.426261 Eh
Sum of electronic and thermal Energies -2818.391227 Eh
Sum of electronic and thermal Enthalpies -2818.390283 Eh
Sum of electronic and thermal Free Energies -2818.500428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8908 -0.3775 -4.8049 5.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9969 -227.9194 -225.5978 -6.4007 -1.6593 -11.0648

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