GENERAL INFO

Title: 000263069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27NO4S2
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: -2080.40020135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6227 4.7225 0.2303 5.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7290 -166.4706 -216.3171 2.5274 -25.8693 -12.1064

JOB |

Energies

Energy Value Units
SCF Done: -2080.40016697 Eh
Zero-point correction 0.452444 Eh
Thermal correction to Energy 0.483233 Eh
Thermal correction to Enthalpy 0.484177 Eh
Thermal correction to Gibbs Free Energy 0.383253 Eh
Sum of electronic and zero-point Energies -2079.947723 Eh
Sum of electronic and thermal Energies -2079.916934 Eh
Sum of electronic and thermal Enthalpies -2079.915990 Eh
Sum of electronic and thermal Free Energies -2080.016914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8940 -5.0142 -0.7118 5.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9964 -167.1103 -216.0732 -3.4568 28.5502 -3.7433

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