GENERAL INFO

Title: 000160111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 3 O 8 S 2
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: -2487.99346437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2688 -10.2576 5.2816 11.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8477 -252.2806 -245.6572 23.5651 -23.9510 -2.9162

JOB |

Energies

Energy Value Units
SCF Done: -2487.99345652 Eh
Zero-point correction 0.437226 Eh
Thermal correction to Energy 0.472767 Eh
Thermal correction to Enthalpy 0.473712 Eh
Thermal correction to Gibbs Free Energy 0.370065 Eh
Sum of electronic and zero-point Energies -2487.556230 Eh
Sum of electronic and thermal Energies -2487.520689 Eh
Sum of electronic and thermal Enthalpies -2487.519745 Eh
Sum of electronic and thermal Free Energies -2487.623391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2561 10.7947 -3.8861 11.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3278 -242.3688 -245.6363 -26.6460 19.1001 -7.2087

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