GENERAL INFO

Title: 000291482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N2O6S2
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: -2284.75105744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6645 4.1529 -3.2099 6.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2460 -199.1134 -218.4078 2.7393 20.9030 6.4591

JOB |

Energies

Energy Value Units
SCF Done: -2284.75104334 Eh
Zero-point correction 0.451532 Eh
Thermal correction to Energy 0.487821 Eh
Thermal correction to Enthalpy 0.488765 Eh
Thermal correction to Gibbs Free Energy 0.378558 Eh
Sum of electronic and zero-point Energies -2284.299512 Eh
Sum of electronic and thermal Energies -2284.263222 Eh
Sum of electronic and thermal Enthalpies -2284.262278 Eh
Sum of electronic and thermal Free Energies -2284.372485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8285 -4.1293 3.0438 6.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0660 -199.8503 -218.2184 -0.7543 -20.4387 6.2471

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