GENERAL INFO

Title: 000148143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 4 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: -1945.91455821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2614 -2.3576 -0.9640 3.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2798 -180.5154 -199.5418 15.8190 -9.7210 -1.2229

JOB |

Energies

Energy Value Units
SCF Done: -1945.91450675 Eh
Zero-point correction 0.489267 Eh
Thermal correction to Energy 0.520922 Eh
Thermal correction to Enthalpy 0.521866 Eh
Thermal correction to Gibbs Free Energy 0.417428 Eh
Sum of electronic and zero-point Energies -1945.425240 Eh
Sum of electronic and thermal Energies -1945.393585 Eh
Sum of electronic and thermal Enthalpies -1945.392641 Eh
Sum of electronic and thermal Free Energies -1945.497078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3165 2.0002 1.4951 3.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4831 -182.7701 -199.3121 -17.3994 5.8558 2.7054

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