GENERAL INFO

Title: 000264544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N4OS2
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: -1979.51885616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4653 -4.6203 1.0803 4.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4348 -190.6501 -188.7249 5.5135 -4.8965 -8.2486

JOB |

Energies

Energy Value Units
SCF Done: -1979.51865979 Eh
Zero-point correction 0.426061 Eh
Thermal correction to Energy 0.452776 Eh
Thermal correction to Enthalpy 0.453720 Eh
Thermal correction to Gibbs Free Energy 0.366102 Eh
Sum of electronic and zero-point Energies -1979.092599 Eh
Sum of electronic and thermal Energies -1979.065884 Eh
Sum of electronic and thermal Enthalpies -1979.064940 Eh
Sum of electronic and thermal Free Energies -1979.152558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6513 -4.6874 -0.5677 4.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0628 -188.9432 -190.4890 -5.8729 -4.6325 8.0011

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