GENERAL INFO

Title: 000258912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O2S2
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: -1985.67112915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2728 -4.6388 0.9385 4.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6713 -218.9296 -176.2629 1.9801 16.7475 6.7371

JOB |

Energies

Energy Value Units
SCF Done: -1985.67087812 Eh
Zero-point correction 0.473515 Eh
Thermal correction to Energy 0.500714 Eh
Thermal correction to Enthalpy 0.501658 Eh
Thermal correction to Gibbs Free Energy 0.411302 Eh
Sum of electronic and zero-point Energies -1985.197364 Eh
Sum of electronic and thermal Energies -1985.170164 Eh
Sum of electronic and thermal Enthalpies -1985.169220 Eh
Sum of electronic and thermal Free Energies -1985.259576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 4.7106 0.5235 4.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2503 -219.1483 -173.8032 -0.7962 -13.6672 -3.7474

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