GENERAL INFO

Title: 000171203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2055.78398140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0634 0.5417 0.0021 0.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.9021 -156.9020 -212.2442 1.2906 -1.8590 -6.6814

JOB |

Energies

Energy Value Units
SCF Done: -2055.78395168 Eh
Zero-point correction 0.434430 Eh
Thermal correction to Energy 0.463002 Eh
Thermal correction to Enthalpy 0.463946 Eh
Thermal correction to Gibbs Free Energy 0.373051 Eh
Sum of electronic and zero-point Energies -2055.349522 Eh
Sum of electronic and thermal Energies -2055.320950 Eh
Sum of electronic and thermal Enthalpies -2055.320005 Eh
Sum of electronic and thermal Free Energies -2055.410900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.6443 0.0806 0.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8732 -156.4935 -212.6572 0.0100 0.0092 -4.7187

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