GENERAL INFO

Title: 000250319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30N2S4
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: -2632.54196192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0278 0.2793 0.0002 0.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4708 -201.7443 -206.0159 4.7560 -6.1144 0.4487

JOB |

Energies

Energy Value Units
SCF Done: -2632.54190583 Eh
Zero-point correction 0.489281 Eh
Thermal correction to Energy 0.518277 Eh
Thermal correction to Enthalpy 0.519221 Eh
Thermal correction to Gibbs Free Energy 0.426720 Eh
Sum of electronic and zero-point Energies -2632.052625 Eh
Sum of electronic and thermal Energies -2632.023629 Eh
Sum of electronic and thermal Enthalpies -2632.022685 Eh
Sum of electronic and thermal Free Energies -2632.115186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0290 -0.2785 -0.0172 0.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1324 -201.7956 -206.3815 4.3220 6.0990 -0.2939

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