GENERAL INFO

Title: 000055873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 3 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: -1888.32942273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8713 1.8267 -3.7282 5.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2161 -184.9359 -187.0113 5.6065 -10.2784 4.5611

JOB |

Energies

Energy Value Units
SCF Done: -1888.32937286 Eh
Zero-point correction 0.433585 Eh
Thermal correction to Energy 0.460757 Eh
Thermal correction to Enthalpy 0.461701 Eh
Thermal correction to Gibbs Free Energy 0.370698 Eh
Sum of electronic and zero-point Energies -1887.895788 Eh
Sum of electronic and thermal Energies -1887.868616 Eh
Sum of electronic and thermal Enthalpies -1887.867672 Eh
Sum of electronic and thermal Free Energies -1887.958675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9700 -1.8624 3.6323 5.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8174 -183.3662 -189.5887 -7.7372 6.6842 4.5177

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