GENERAL INFO

Title: 000286278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178713
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: -2818.85803307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8797 2.4707 -2.9374 4.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3728 -231.7181 -227.8273 -19.8055 -17.7632 8.8360

JOB |

Energies

Energy Value Units
SCF Done: -2818.85796577 Eh
Zero-point correction 0.432641 Eh
Thermal correction to Energy 0.467589 Eh
Thermal correction to Enthalpy 0.468533 Eh
Thermal correction to Gibbs Free Energy 0.359570 Eh
Sum of electronic and zero-point Energies -2818.425325 Eh
Sum of electronic and thermal Energies -2818.390377 Eh
Sum of electronic and thermal Enthalpies -2818.389432 Eh
Sum of electronic and thermal Free Energies -2818.498395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7707 -2.0853 3.3168 4.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.3770 -219.0774 -235.7513 20.1489 9.3499 6.0036

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