GENERAL INFO

Title: 000286276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24ClN5O4S
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: -2359.47893611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8723 -1.5627 4.7525 5.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7548 -216.6292 -214.6304 16.2334 -5.3927 9.1986

JOB |

Energies

Energy Value Units
SCF Done: -2359.47893400 Eh
Zero-point correction 0.442366 Eh
Thermal correction to Energy 0.476034 Eh
Thermal correction to Enthalpy 0.476978 Eh
Thermal correction to Gibbs Free Energy 0.371964 Eh
Sum of electronic and zero-point Energies -2359.036568 Eh
Sum of electronic and thermal Energies -2359.002900 Eh
Sum of electronic and thermal Enthalpies -2359.001956 Eh
Sum of electronic and thermal Free Energies -2359.106970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7501 0.1944 -5.0194 5.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9002 -210.9439 -217.9221 -13.2301 9.7477 8.6058

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