GENERAL INFO

Title: 000153644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 24 N 4 S 1
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: -1734.72045206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5339 0.8273 1.1276 7.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0103 -193.6975 -187.7939 13.5190 -29.3515 -5.2244

JOB |

Energies

Energy Value Units
SCF Done: -1734.72040824 Eh
Zero-point correction 0.456887 Eh
Thermal correction to Energy 0.484983 Eh
Thermal correction to Enthalpy 0.485927 Eh
Thermal correction to Gibbs Free Energy 0.395815 Eh
Sum of electronic and zero-point Energies -1734.263521 Eh
Sum of electronic and thermal Energies -1734.235425 Eh
Sum of electronic and thermal Enthalpies -1734.234481 Eh
Sum of electronic and thermal Free Energies -1734.324593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0905 -1.2673 2.6147 7.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6358 -183.6131 -199.5476 24.1924 21.8636 4.0876

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