GENERAL INFO

Title: 000074450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 25 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2023.69807338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5900 2.6314 -0.7911 2.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1210 -190.7771 -175.2949 -10.4895 0.3457 23.7489

JOB |

Energies

Energy Value Units
SCF Done: -2023.69801567 Eh
Zero-point correction 0.459800 Eh
Thermal correction to Energy 0.488258 Eh
Thermal correction to Enthalpy 0.489202 Eh
Thermal correction to Gibbs Free Energy 0.399580 Eh
Sum of electronic and zero-point Energies -2023.238216 Eh
Sum of electronic and thermal Energies -2023.209758 Eh
Sum of electronic and thermal Enthalpies -2023.208813 Eh
Sum of electronic and thermal Free Energies -2023.298435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2243 0.1530 1.8670 2.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9802 -157.9012 -208.9116 8.5997 5.3944 2.3750

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